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ID: ALA2270471
Max Phase: Preclinical
Molecular Formula: C16H16N4O3
Molecular Weight: 312.33
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCCCn1c(/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc21
Standard InChI: InChI=1S/C16H16N4O3/c1-2-3-10-19-14-7-5-4-6-13(14)18-16(19)17-11-12-8-9-15(23-12)20(21)22/h4-9,11H,2-3,10H2,1H3/b17-11+
Standard InChI Key: ZTOJHAJAAPTGQP-GZTJUZNOSA-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: 312.33Molecular Weight (Monoisotopic): 312.1222AlogP: 4.09#Rotatable Bonds: 6Polar Surface Area: 86.46Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 2.37CX LogP: 4.46CX LogD: 4.46Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.39Np Likeness Score: -1.72
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 ]
