Identification
Name2-(1H-pyrazol-3-yl)-1H-benzimidazole
Accession NumberDB08065
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 184.1973
Monoisotopic: 184.074896276
Chemical FormulaC10H8N4
InChI KeyIYTGPPNUOLLGBE-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
IUPAC Name
2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole
SMILES
N1C=CC(=N1)C1=NC2=CC=CC=C2N1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Aurora kinase AProteinunknownNot AvailableHumanO14965 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.2 mg/mLALOGPS
logP1.64ALOGPS
logP1.97ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.24ChemAxon
pKa (Strongest Basic)4.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.36 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity63.39 m3·mol-1ChemAxon
Polarizability19.49 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.951
Caco-2 permeable-0.5883
P-glycoprotein substrateNon-substrate0.7292
P-glycoprotein inhibitor INon-inhibitor0.9457
P-glycoprotein inhibitor IINon-inhibitor0.927
Renal organic cation transporterNon-inhibitor0.8493
CYP450 2C9 substrateNon-substrate0.8811
CYP450 2D6 substrateNon-substrate0.8889
CYP450 3A4 substrateNon-substrate0.7513
CYP450 1A2 substrateInhibitor0.6499
CYP450 2C9 inhibitorNon-inhibitor0.7997
CYP450 2D6 inhibitorNon-inhibitor0.9589
CYP450 2C19 inhibitorNon-inhibitor0.8078
CYP450 3A4 inhibitorNon-inhibitor0.6308
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5878
Ames testNon AMES toxic0.5603
CarcinogenicityNon-carcinogens0.8419
BiodegradationNot ready biodegradable0.9888
Rat acute toxicity2.2009 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9605
hERG inhibition (predictor II)Non-inhibitor0.9113
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassBenzimidazoles
Direct ParentBenzimidazoles
Alternative ParentsBenzenoids / Pyrazoles / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
SubstituentsBenzimidazole / Benzenoid / Heteroaromatic compound / Pyrazole / Imidazole / Azole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine/tyrosine kinase activity
Specific Function:
Mitotic serine/threonine kinases that contributes to the regulation of cell cycle progression. Associates with the centrosome and the spindle microtubules during mitosis and plays a critical role in various mitotic events including the establishment of mitotic spindle, centrosome duplication, centrosome separation as well as maturation, chromosomal alignment, spindle assembly checkpoint, and cy...
Gene Name:
AURKA
Uniprot ID:
O14965
Molecular Weight:
45809.03 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 15:28 / Updated on June 11, 2017 21:14