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ID: ALA2270718
Max Phase: Preclinical
Molecular Formula: C19H13ClN4O3
Molecular Weight: 380.79
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=[N+]([O-])c1ccc(/C=N/c2nc3ccccc3n2Cc2cccc(Cl)c2)o1
Standard InChI: InChI=1S/C19H13ClN4O3/c20-14-5-3-4-13(10-14)12-23-17-7-2-1-6-16(17)22-19(23)21-11-15-8-9-18(27-15)24(25)26/h1-11H,12H2/b21-11+
Standard InChI Key: HIQVFDHHUVTZHW-SRZZPIQSSA-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
Properties Molecular Weight: 380.79Molecular Weight (Monoisotopic): 380.0676AlogP: 4.99#Rotatable Bonds: 5Polar Surface Area: 86.46Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 2.30CX LogP: 5.46CX LogD: 5.46Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.28Np Likeness Score: -1.95
References 1. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K. (1992) Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles, 56 (2): [10.1271/bbb.56.199 ]
