4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
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Identification
- Generic Name
- 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
- DrugBank Accession Number
- DB07336
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 356.3773
Monoisotopic: 356.127325776 - Chemical Formula
- C21H16N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Chk1 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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Methoxyphenols
- Direct Parent
- Methoxyphenols
- Alternative Parents
- Indazoles / Benzimidazoles / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Pyrazoles / Imidazoles / Heteroaromatic compounds show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzimidazole / Benzopyrazole / Ether / Heteroaromatic compound show 15 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
- GYPHGCGOSZJXOT-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)
- IUPAC Name
- 4-[3-(1H-1,3-benzodiazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol
- SMILES
- COC1=CC(=CC=C1O)C1=CC2=C(C=C1)C(=NN2)C1=NC2=CC=CC=C2N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2c3k
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 0.00965 mg/mL ALOGPS logP 4.6 ALOGPS logP 4.18 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 9.65 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.82 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 113.29 m3·mol-1 Chemaxon Polarizability 39.24 Å3 Chemaxon Number of Rings 5 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 + 0.8843 Caco-2 permeable - 0.5539 P-glycoprotein substrate Non-substrate 0.5216 P-glycoprotein inhibitor I Non-inhibitor 0.8548 P-glycoprotein inhibitor II Non-inhibitor 0.7142 Renal organic cation transporter Non-inhibitor 0.828 CYP450 2C9 substrate Non-substrate 0.7791 CYP450 2D6 substrate Non-substrate 0.8162 CYP450 3A4 substrate Non-substrate 0.5543 CYP450 1A2 substrate Inhibitor 0.9359 CYP450 2C9 inhibitor Inhibitor 0.5925 CYP450 2D6 inhibitor Non-inhibitor 0.7205 CYP450 2C19 inhibitor Inhibitor 0.8279 CYP450 3A4 inhibitor Inhibitor 0.8152 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9386 Ames test AMES toxic 0.7394 Carcinogenicity Non-carcinogens 0.9165 Biodegradation Not ready biodegradable 0.9952 Rat acute toxicity 2.4296 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9502 hERG inhibition (predictor II) Non-inhibitor 0.6844
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-697a62d43bff1479acec Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-540e8a03fd416dac2d7d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0029000000-8912f06e23470894abd9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0029000000-9f191027c89011200b06 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0api-0191000000-9f17ae03c344482e222d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0192000000-51c16b2913c8251f9f9e 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]- 180.88942 predictedDeepCCS 1.0 (2019) [M+H]+ 183.24742 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.25108 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase Chk1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
- Gene Name
- CHEK1
- Uniprot ID
- O14757
- Uniprot Name
- Serine/threonine-protein kinase Chk1
- Molecular Weight
- 54433.115 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 21:20 / Updated at June 12, 2020 16:52