2-(1H-pyrazol-3-yl)-1H-benzimidazole
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Identification
- Generic Name
- 2-(1H-pyrazol-3-yl)-1H-benzimidazole
- DrugBank Accession Number
- DB08065
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 184.1973
Monoisotopic: 184.074896276 - Chemical Formula
- C10H8N4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAurora kinase A 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 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
- Benzenoids / Pyrazoles / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Organic nitrogen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- C26MF22L5F
- CAS number
- Not Available
- InChI Key
- IYTGPPNUOLLGBE-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5403336
- PubChem Substance
- 99444536
- ChemSpider
- 11410858
- BindingDB
- 24637
- ChEMBL
- CHEMBL495758
- ZINC
- ZINC000005687459
- PDBe Ligand
- L0D
- PDB Entries
- 2w1d
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 10.2 mg/mL ALOGPS logP 1.64 ALOGPS logP 1.97 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 10.24 Chemaxon pKa (Strongest Basic) 4.03 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.36 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 63.39 m3·mol-1 Chemaxon Polarizability 19.49 Å3 Chemaxon Number of Rings 3 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 + 0.951 Caco-2 permeable - 0.5883 P-glycoprotein substrate Non-substrate 0.7292 P-glycoprotein inhibitor I Non-inhibitor 0.9457 P-glycoprotein inhibitor II Non-inhibitor 0.927 Renal organic cation transporter Non-inhibitor 0.8493 CYP450 2C9 substrate Non-substrate 0.8811 CYP450 2D6 substrate Non-substrate 0.8889 CYP450 3A4 substrate Non-substrate 0.7513 CYP450 1A2 substrate Inhibitor 0.6499 CYP450 2C9 inhibitor Non-inhibitor 0.7997 CYP450 2D6 inhibitor Non-inhibitor 0.9589 CYP450 2C19 inhibitor Non-inhibitor 0.8078 CYP450 3A4 inhibitor Non-inhibitor 0.6308 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5878 Ames test Non AMES toxic 0.5603 Carcinogenicity Non-carcinogens 0.8419 Biodegradation Not ready biodegradable 0.9888 Rat acute toxicity 2.2009 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9605 hERG inhibition (predictor II) Non-inhibitor 0.9113
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-0900000000-e2ab10c8846e6b73c0bf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-d86d00716e091021f500 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-5eb4ea1dc00e8ce17451 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-aa46fb95e703588ee9a8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-4205107c242408afc0b7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-bca8e99487d440f31835 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-1900000000-8edf0b1079e7bcf94525 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]- 129.1529 predictedDeepCCS 1.0 (2019) [M+H]+ 131.74297 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.73885 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAurora kinase A
- Kind
- Protein
- Organism
- Humans
- 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 i...
- Gene Name
- AURKA
- Uniprot ID
- O14965
- Uniprot Name
- Aurora kinase A
- Molecular Weight
- 45809.03 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 21:28 / Updated at June 12, 2020 16:52