NAV

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

Identification

Generic Name
3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE
DrugBank Accession Number
DB07959
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 234.256
Monoisotopic: 234.09054634
Chemical Formula
C14H10N4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 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
Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Benzopyrazole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Indazole
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
5327123
PubChem Substance
99444430
ChemSpider
10806321
BindingDB
16590
ChEMBL
CHEMBL383990
ZINC
ZINC000014961821
PDBe Ligand
IDZ
PDB Entries
2c3l

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 Solubility0.137 mg/mLALOGPS
logP3.13ALOGPS
logP2.99Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)10.1Chemaxon
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-MSsplash10-053r-0190000000-98acc47c53824e482ae9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-7c22fb1b655aa10da142
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-b47f4066a2624fea36a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-83385c3cee021487b5ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0590000000-afc266c1035da82854e3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-79e4c219eb2194b4e02b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-4ff1a16db5502ab777d4
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]-153.27269
predicted
DeepCCS 1.0 (2019)
[M+H]+155.66826
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.68517
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 21:27 / Updated at June 12, 2020 16:52