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7-nitro-2-(pyridin-2-yl)-1H-benzo[d]imidazole ID: ALA2269951
Chembl Id: CHEMBL2269951
Cas Number: 68118-47-8
PubChem CID: 3017830
Max Phase: Preclinical
Molecular Formula: C12H8N4O2
Molecular Weight: 240.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=[N+]([O-])c1cccc2nc(-c3ccccn3)[nH]c12
Standard InChI: InChI=1S/C12H8N4O2/c17-16(18)10-6-3-5-8-11(10)15-12(14-8)9-4-1-2-7-13-9/h1-7H,(H,14,15)
Standard InChI Key: BPAFANIUHDELSR-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: 240.22Molecular Weight (Monoisotopic): 240.0647AlogP: 2.53#Rotatable Bonds: 2Polar Surface Area: 84.71Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.22CX Basic pKa: 1.03CX LogP: 2.39CX LogD: 2.07Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.55Np Likeness Score: -1.60
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 ]
