Pyrazolanthrone
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Pyrazolanthrone
- DrugBank Accession Number
- DB01782
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 220.2261
Monoisotopic: 220.063662888 - Chemical Formula
- C14H8N2O
- Synonyms
- 1,9-Pyrazoloanthrone
- Anthra(1,9-cd)pyrazol-6(2H)-one
- Pyrazoleanthrone
- External IDs
- C.I. 70300
- CI 70300
- NSC-75890
- SP-600125
- SP600125
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UC-Jun-amino-terminal kinase-interacting protein 1 Not Available Humans UMitogen-activated protein kinase 8 Not Available Humans UDual specificity protein kinase TTK Not Available Humans UMitogen-activated protein kinase 10 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 anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Anthracenes
- Sub Class
- Not Available
- Direct Parent
- Anthracenes
- Alternative Parents
- Indazoles / Aryl ketones / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Anthracene / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Azole / Benzopyrazole / Heteroaromatic compound / Hydrocarbon derivative / Indazole / Ketone
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1TW30Y2766
- CAS number
- 129-56-6
- InChI Key
- ACPOUJIDANTYHO-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
- IUPAC Name
- 14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
- SMILES
- O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 8515
- PubChem Substance
- 46507936
- ChemSpider
- 8201
- BindingDB
- 50433916
- ChEBI
- 90695
- ChEMBL
- CHEMBL7064
- ZINC
- ZINC000096298875
- PDBe Ligand
- 537
- Wikipedia
- 1,9-Pyrazoloanthrone
- PDB Entries
- 1pmv / 1uki / 2zmd / 4feu / 5lvl
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 0.186 mg/mL ALOGPS logP 2.76 ALOGPS logP 2.82 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 10.02 Chemaxon pKa (Strongest Basic) 0.96 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 45.75 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 65.35 m3·mol-1 Chemaxon Polarizability 22.72 Å3 Chemaxon Number of Rings 4 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 + 1.0 Blood Brain Barrier + 0.9954 Caco-2 permeable - 0.5697 P-glycoprotein substrate Non-substrate 0.7784 P-glycoprotein inhibitor I Non-inhibitor 0.8487 P-glycoprotein inhibitor II Non-inhibitor 0.8388 Renal organic cation transporter Non-inhibitor 0.7004 CYP450 2C9 substrate Non-substrate 0.8372 CYP450 2D6 substrate Non-substrate 0.8203 CYP450 3A4 substrate Non-substrate 0.6159 CYP450 1A2 substrate Inhibitor 0.9256 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Inhibitor 0.8932 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Inhibitor 0.5899 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7593 Ames test AMES toxic 0.5266 Carcinogenicity Non-carcinogens 0.9207 Biodegradation Not ready biodegradable 0.9906 Rat acute toxicity 1.9224 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8938 hERG inhibition (predictor II) Non-inhibitor 0.9041
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-37795c0058fdb76238b2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-de514d59b265dd24e6bd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-11221582b0ce6b695d4e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-de514d59b265dd24e6bd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-c5384acb1d498394dd11 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0490000000-0b3efbb0d4de039f6fa9 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]- 150.3401691 predictedDarkChem Lite v0.1.0 [M-H]- 148.3666 predictedDeepCCS 1.0 (2019) [M+H]+ 151.3675691 predictedDarkChem Lite v0.1.0 [M+H]+ 150.76218 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.0870691 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.70537 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase inhibitor activity
- Specific Function
- The JNK-interacting protein (JIP) group of scaffold proteins selectively mediates JNK signaling by aggregating specific components of the MAPK cascade to form a functional JNK signaling module. Req...
- Gene Name
- MAPK8IP1
- Uniprot ID
- Q9UQF2
- Uniprot Name
- C-Jun-amino-terminal kinase-interacting protein 1
- Molecular Weight
- 77523.56 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. DetailsMitogen-activated protein kinase 8
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase involved in various processes such as cell proliferation, differentiation, migration, transformation and programmed cell death. Extracellular stimuli such as proinfl...
- Gene Name
- MAPK8
- Uniprot ID
- P45983
- Uniprot Name
- Mitogen-activated protein kinase 8
- Molecular Weight
- 48295.14 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]
3. DetailsDual specificity protein kinase TTK
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Phosphorylates proteins on serine, threonine, and tyrosine. Probably associated with cell proliferation. Essential for chromosome alignment by enhancing AURKB activity (via direct CDCA8 phosphoryla...
- Gene Name
- TTK
- Uniprot ID
- P33981
- Uniprot Name
- Dual specificity protein kinase TTK
- Molecular Weight
- 97071.5 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. DetailsMitogen-activated protein kinase 10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Map kinase kinase activity
- Specific Function
- Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
- Gene Name
- MAPK10
- Uniprot ID
- P53779
- Uniprot Name
- Mitogen-activated protein kinase 10
- Molecular Weight
- 52585.015 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52