6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE
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Identification
- Generic Name
- 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE
- DrugBank Accession Number
- DB07218
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 263.68
Monoisotopic: 263.046154286 - Chemical Formula
- C12H10ClN3O2
- Synonyms
- Not Available
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 UC-Jun-amino-terminal kinase-interacting protein 1 Not Available Humans UMitogen-activated protein kinase 8 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 hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Quinolones and derivatives
- Direct Parent
- Hydroquinolones
- Alternative Parents
- Chloroquinolines / Hydroquinolines / Pyrazolopyridines / Aryl chlorides / Pyridines and derivatives / Benzenoids / Vinylogous amides / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds show 6 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Chloroquinoline / Dihydroquinoline / Dihydroquinolone / Haloquinoline show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AYKGPCNWPACUQV-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
- IUPAC Name
- 6-chloro-9-hydroxy-1,3-dimethyl-1H,4H,9H-pyrazolo[3,4-b]quinolin-4-one
- SMILES
- CN1N=C(C)C2=C1N(O)C1=C(C=C(Cl)C=C1)C2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6540289
- PubChem Substance
- 99443689
- ChemSpider
- 5022688
- BindingDB
- 15868
- ChEMBL
- CHEMBL207228
- ZINC
- ZINC000014959802
- PDBe Ligand
- 73Q
- PDB Entries
- 2g01
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 1.48 mg/mL ALOGPS logP 1.83 ALOGPS logP 0.75 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 13.35 Chemaxon pKa (Strongest Basic) 0.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.36 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 88.7 m3·mol-1 Chemaxon Polarizability 25.9 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 + 0.9965 Blood Brain Barrier + 0.9186 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.6847 P-glycoprotein inhibitor I Non-inhibitor 0.8685 P-glycoprotein inhibitor II Non-inhibitor 0.7479 Renal organic cation transporter Non-inhibitor 0.7785 CYP450 2C9 substrate Non-substrate 0.6824 CYP450 2D6 substrate Non-substrate 0.8113 CYP450 3A4 substrate Substrate 0.5838 CYP450 1A2 substrate Inhibitor 0.5511 CYP450 2C9 inhibitor Non-inhibitor 0.8221 CYP450 2D6 inhibitor Non-inhibitor 0.9336 CYP450 2C19 inhibitor Non-inhibitor 0.6992 CYP450 3A4 inhibitor Non-inhibitor 0.7454 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5945 Ames test Non AMES toxic 0.5094 Carcinogenicity Non-carcinogens 0.8537 Biodegradation Not ready biodegradable 0.9816 Rat acute toxicity 2.3859 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7688 hERG inhibition (predictor II) Non-inhibitor 0.769
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03ds-0390000000-a7f9494a6a2b94e94eee Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-d35a554c678b7c901b9a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-18bdde876e6e787133bc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-e62bd3dea42862841861 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-4390000000-b9778536e223e793b4a4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-e9b283efdcc3694a1910 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03ei-9880000000-a24a194d5f972521f628 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]- 155.01082 predictedDeepCCS 1.0 (2019) [M+H]+ 157.36882 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.46196 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]
Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52