NAV

4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL

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
Similar Structures
Weight
Average: 356.3773
Monoisotopic: 356.127325776
Chemical Formula
C21H16N4O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not AvailableHumans
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
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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
PubChem Compound
5327122
PubChem Substance
99443807
ChemSpider
10623733
BindingDB
16589
ZINC
ZINC000014961815
PDBe Ligand
ABO
PDB Entries
2c3k

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00965 mg/mLALOGPS
logP4.6ALOGPS
logP4.18Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.65Chemaxon
pKa (Strongest Basic)3.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.82 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity113.29 m3·mol-1Chemaxon
Polarizability39.24 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8843
Caco-2 permeable-0.5539
P-glycoprotein substrateNon-substrate0.5216
P-glycoprotein inhibitor INon-inhibitor0.8548
P-glycoprotein inhibitor IINon-inhibitor0.7142
Renal organic cation transporterNon-inhibitor0.828
CYP450 2C9 substrateNon-substrate0.7791
CYP450 2D6 substrateNon-substrate0.8162
CYP450 3A4 substrateNon-substrate0.5543
CYP450 1A2 substrateInhibitor0.9359
CYP450 2C9 inhibitorInhibitor0.5925
CYP450 2D6 inhibitorNon-inhibitor0.7205
CYP450 2C19 inhibitorInhibitor0.8279
CYP450 3A4 inhibitorInhibitor0.8152
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9386
Ames testAMES toxic0.7394
CarcinogenicityNon-carcinogens0.9165
BiodegradationNot ready biodegradable0.9952
Rat acute toxicity2.4296 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9502
hERG inhibition (predictor II)Non-inhibitor0.6844
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-697a62d43bff1479acec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-540e8a03fd416dac2d7d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0029000000-8912f06e23470894abd9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0029000000-9f191027c89011200b06
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0api-0191000000-9f17ae03c344482e222d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0192000000-51c16b2913c8251f9f9e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.88942
predicted
DeepCCS 1.0 (2019)
[M+H]+183.24742
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.25108
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/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
  1. 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