K-00546
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Identification
- Generic Name
- K-00546
- DrugBank Accession Number
- DB07664
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 425.436
Monoisotopic: 425.054020485 - Chemical Formula
- C15H13F2N7O2S2
- Synonyms
- CDK1/2 inhibitor III
- External IDs
- K-00546
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase I isoform gamma-3 Not Available Humans USTE20-like serine/threonine-protein kinase Not Available Humans UCalcium/calmodulin-dependent protein kinase type IV Not Available Humans UDual specificity protein kinase CLK3 Not Available Humans UTyrosine-protein kinase ABL2 Not Available Humans - 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Aniline and substituted anilines / Fluorobenzenes / Organosulfonamides / Aryl fluorides / Triazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary amines / Azacyclic compounds show 5 more
- Substituents
- 1,2,4-triazole / Amine / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenesulfonamide show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LFR1253W75
- CAS number
- 443798-47-8
- InChI Key
- ARIOBGGRZJITQX-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
- IUPAC Name
- 5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide
- SMILES
- NC1=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=NN1C(=S)NC1=C(F)C=CC=C1F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5330812
- PubChem Substance
- 99444135
- ChemSpider
- 4487963
- BindingDB
- 6878
- ChEMBL
- CHEMBL261720
- ZINC
- ZINC000012355112
- PDBe Ligand
- DKI
- PDB Entries
- 2chl / 2j51 / 2jfl / 2w4o / 2wu6 / 3hmi / 3lj1 / 4aaa / 4fzf / 4qmp
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 0.00875 mg/mL ALOGPS logP 2.94 ALOGPS logP 2.57 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 8.96 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 140.95 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 106.51 m3·mol-1 Chemaxon Polarizability 38.94 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9712 Blood Brain Barrier + 0.8501 Caco-2 permeable + 0.6103 P-glycoprotein substrate Non-substrate 0.867 P-glycoprotein inhibitor I Non-inhibitor 0.804 P-glycoprotein inhibitor II Non-inhibitor 0.9247 Renal organic cation transporter Non-inhibitor 0.8122 CYP450 2C9 substrate Non-substrate 0.8072 CYP450 2D6 substrate Non-substrate 0.7223 CYP450 3A4 substrate Non-substrate 0.6879 CYP450 1A2 substrate Non-inhibitor 0.5847 CYP450 2C9 inhibitor Non-inhibitor 0.6084 CYP450 2D6 inhibitor Non-inhibitor 0.8505 CYP450 2C19 inhibitor Non-inhibitor 0.6646 CYP450 3A4 inhibitor Non-inhibitor 0.5111 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6071 Ames test Non AMES toxic 0.7007 Carcinogenicity Non-carcinogens 0.846 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4172 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9448 hERG inhibition (predictor II) Non-inhibitor 0.7465
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-5693aa5cc22d6c5292fb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0903300000-67b61120913608632435 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0010900000-938a7092755fea91ba42 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-3934200000-9c0583dc8041df4281b6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ac9-0791200000-dfb263b8a6cba7588719 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-07vj-5960000000-ca0fb616f21e614ed16c 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]- 184.3693 predictedDeepCCS 1.0 (2019) [M+H]+ 186.72731 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.16826 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase I isoform gamma-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase. Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of ...
- Gene Name
- CSNK1G3
- Uniprot ID
- Q9Y6M4
- Uniprot Name
- Casein kinase I isoform gamma-3
- Molecular Weight
- 51388.15 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Mediates apoptosis and actin stress fiber dissolution.
- Gene Name
- SLK
- Uniprot ID
- Q9H2G2
- Uniprot Name
- STE20-like serine/threonine-protein kinase
- Molecular Weight
- 142693.96 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Calmodulin-dependent protein kinase activity
- Specific Function
- Calcium/calmodulin-dependent protein kinase that operates in the calcium-triggered CaMKK-CaMK4 signaling cascade and regulates, mainly by phosphorylation, the activity of several transcription acti...
- Gene Name
- CAMK4
- Uniprot ID
- Q16566
- Uniprot Name
- Calcium/calmodulin-dependent protein kinase type IV
- Molecular Weight
- 51925.05 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]
4. DetailsDual specificity protein kinase CLK3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Dual specificity kinase acting on both serine/threonine and tyrosine-containing substrates. Phosphorylates serine- and arginine-rich (SR) proteins of the spliceosomal complex. May be a constituent ...
- Gene Name
- CLK3
- Uniprot ID
- P49761
- Uniprot Name
- Dual specificity protein kinase CLK3
- Molecular Weight
- 73514.365 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]
5. DetailsTyrosine-protein kinase ABL2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Non-receptor tyrosine-protein kinase that plays an ABL1-overlapping role in key processes linked to cell growth and survival such as cytoskeleton remodeling in response to extracellular stimuli, ce...
- Gene Name
- ABL2
- Uniprot ID
- P42684
- Uniprot Name
- Abelson tyrosine-protein kinase 2
- Molecular Weight
- 128341.935 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]
Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52