3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE

Identification

Name
3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE
Accession Number
DB07959
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 234.256
Monoisotopic: 234.09054634
Chemical Formula
C14H10N4
InChI Key
JTKFRFMSUBOCIQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)
IUPAC Name
3-(1H-1,3-benzodiazol-2-yl)-1H-indazole
SMILES
N1N=C(C2=NC3=CC=CC=C3N2)C2=C1C=CC=C2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5327123
PubChem Substance
99444430
ChemSpider
10806321
BindingDB
16590
ChEMBL
CHEMBL383990
HET
IDZ
PDB Entries
2c3l

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.137 mg/mLALOGPS
logP3.13ALOGPS
logP2.99ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.11ChemAxon
pKa (Strongest Basic)3.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.36 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity79.71 m3·mol-1ChemAxon
Polarizability25.35 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.955
Caco-2 permeable-0.6094
P-glycoprotein substrateNon-substrate0.676
P-glycoprotein inhibitor INon-inhibitor0.8936
P-glycoprotein inhibitor IINon-inhibitor0.8554
Renal organic cation transporterNon-inhibitor0.7897
CYP450 2C9 substrateNon-substrate0.8548
CYP450 2D6 substrateNon-substrate0.8855
CYP450 3A4 substrateNon-substrate0.7181
CYP450 1A2 substrateInhibitor0.8454
CYP450 2C9 inhibitorNon-inhibitor0.5368
CYP450 2D6 inhibitorNon-inhibitor0.9382
CYP450 2C19 inhibitorNon-inhibitor0.6206
CYP450 3A4 inhibitorInhibitor0.6195
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8081
Ames testNon AMES toxic0.5187
CarcinogenicityNon-carcinogens0.8417
BiodegradationNot ready biodegradable0.9966
Rat acute toxicity2.0694 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9626
hERG inhibition (predictor II)Non-inhibitor0.8116
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Indazoles / Benzenoids / Pyrazoles / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Indazole / Benzopyrazole / Benzimidazole / Benzenoid / Heteroaromatic compound / Pyrazole / Imidazole / Azole / Azacycle / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on December 01, 2017 15:58