Purvalanol
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Identification
- Generic Name
- Purvalanol
- DrugBank Accession Number
- DB02733
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 432.904
Monoisotopic: 432.167666403 - Chemical Formula
- C20H25ClN6O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USRSF protein kinase 2 Not Available Humans UCyclin-dependent kinase 2 Not Available Humans UCell division control protein 2 homolog Not Available Plasmodium falciparum (isolate K1 / Thailand) UCyclin-dependent kinase 4 Not Available Humans UMitogen-activated protein kinase 1 inhibitorHumans UMitogen-activated protein kinase 3 inhibitorHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- 6-aminopurines
- Alternative Parents
- 2-halobenzoic acids / Halobenzoic acids / Benzoic acids / 1-carboxy-2-haloaromatic compounds / Aniline and substituted anilines / Benzoyl derivatives / Secondary alkylarylamines / Aminopyrimidines and derivatives / Chlorobenzenes / Aryl chlorides show 12 more
- Substituents
- 1-carboxy-2-haloaromatic compound / 2-halobenzoic acid / 2-halobenzoic acid or derivatives / 6-aminopurine / Alcohol / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines show 35 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- purvalanol (CHEBI:49840)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZKDXRFMOHZVXSG-HNNXBMFYSA-N
- InChI
- InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
- IUPAC Name
- 2-chloro-4-[(2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]benzoic acid
- SMILES
- [H][C@@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC=C(C(O)=O)C(Cl)=C2)=N1)C(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448991
- PubChem Substance
- 46505031
- ChemSpider
- 395631
- BindingDB
- 7478
- ChEBI
- 49840
- ChEMBL
- CHEMBL23254
- ZINC
- ZINC000000582590
- Therapeutic Targets Database
- DNC001164
- PDBe Ligand
- PVB
- PDB Entries
- 1ckp / 1v0p / 2x7g / 6bl8
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0662 mg/mL ALOGPS logP 3.62 ALOGPS logP 3.08 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 3.94 Chemaxon pKa (Strongest Basic) 3.32 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 125.19 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 116.36 m3·mol-1 Chemaxon Polarizability 45.38 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9938 Blood Brain Barrier - 0.7101 Caco-2 permeable - 0.5813 P-glycoprotein substrate Substrate 0.6886 P-glycoprotein inhibitor I Non-inhibitor 0.8013 P-glycoprotein inhibitor II Non-inhibitor 0.7801 Renal organic cation transporter Non-inhibitor 0.8705 CYP450 2C9 substrate Non-substrate 0.7413 CYP450 2D6 substrate Non-substrate 0.8323 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.7839 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6668 Ames test Non AMES toxic 0.6987 Carcinogenicity Non-carcinogens 0.8007 Biodegradation Not ready biodegradable 0.9954 Rat acute toxicity 2.4536 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9412 hERG inhibition (predictor II) Non-inhibitor 0.7912
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-84c4ff17127b2e5858b5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2002900000-14edbb0a9ef347a11967 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00si-0005900000-cdd7f7f46546e79ca6af Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9027200000-e3fbadd68c0b7f781134 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-df11b93bfa69af5a5fed Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-7059100000-a2d1ebbcec17f361f576 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.18127 predictedDeepCCS 1.0 (2019) [M+H]+ 196.57686 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.59116 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSRSF protein kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/arginine-rich protein-specific kinase which specifically phosphorylates its substrates at serine residues located in regions rich in arginine/serine dipeptides, known as RS domains and is in...
- Gene Name
- SRPK2
- Uniprot ID
- P78362
- Uniprot Name
- SRSF protein kinase 2
- Molecular Weight
- 77525.955 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
3. DetailsCell division control protein 2 homolog
- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate K1 / Thailand)
- Pharmacological action
- Unknown
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Plays a key role in the control of the eukaryotic cell cycle. It is required in higher cells for entry into S-phase and mitosis. Component of the kinase complex that phosphorylates the repetitive C...
- Gene Name
- CRK2
- Uniprot ID
- Q07785
- Uniprot Name
- Cell division control protein 2 homolog
- Molecular Weight
- 32995.905 Da
References
4. DetailsCyclin-dependent kinase 4
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Cyclin-dependent protein serine/threonine kinase regulator activity
- Specific Function
- Ser/Thr-kinase component of cyclin D-CDK4 (DC) complexes that phosphorylate and inhibit members of the retinoblastoma (RB) protein family including RB1 and regulate the cell-cycle during G(1)/S tra...
- Gene Name
- CDK4
- Uniprot ID
- P11802
- Uniprot Name
- Cyclin-dependent kinase 4
- Molecular Weight
- 33729.55 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
5. DetailsMitogen-activated protein kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
- Gene Name
- MAPK1
- Uniprot ID
- P28482
- Uniprot Name
- Mitogen-activated protein kinase 1
- Molecular Weight
- 41389.265 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
6. DetailsMitogen-activated protein kinase 3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Phosphatase binding
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
- Gene Name
- MAPK3
- Uniprot ID
- P27361
- Uniprot Name
- Mitogen-activated protein kinase 3
- Molecular Weight
- 43135.16 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45