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5-methoxy-2-(pyridin-4-yl)-1H-benzo[d]imidazole ID: ALA2269948
Chembl Id: CHEMBL2269948
Cas Number: 84123-78-4
PubChem CID: 4087520
Max Phase: Preclinical
Molecular Formula: C13H11N3O
Molecular Weight: 225.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2[nH]c(-c3ccncc3)nc2c1
Standard InChI: InChI=1S/C13H11N3O/c1-17-10-2-3-11-12(8-10)16-13(15-11)9-4-6-14-7-5-9/h2-8H,1H3,(H,15,16)
Standard InChI Key: PRIOHFQTGJNBEP-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 225.25Molecular Weight (Monoisotopic): 225.0902AlogP: 2.63#Rotatable Bonds: 2Polar Surface Area: 50.80Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.75CX Basic pKa: 5.56CX LogP: 1.91CX LogD: 1.90Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.73Np Likeness Score: -1.13
References 1. HISANO T, ICHIKAWA M, TSUMOTO K, TASAKI M. (1992) Synthesis of benzoxazoles, benzothiazoles and benzimidazoles and evaluation of their antifungal, insecticidal and herbicidal activities., 30 (8): [10.1248/cpb.30.2996 ]
