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ID: ALA2270472
Max Phase: Preclinical
Molecular Formula: C18H20N4O3
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCCCCCn1c(/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc21
Standard InChI: InChI=1S/C18H20N4O3/c1-2-3-4-7-12-21-16-9-6-5-8-15(16)20-18(21)19-13-14-10-11-17(25-14)22(23)24/h5-6,8-11,13H,2-4,7,12H2,1H3/b19-13+
Standard InChI Key: NBPXXSMPGWLJJM-CPNJWEJPSA-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: 340.38Molecular Weight (Monoisotopic): 340.1535AlogP: 4.87#Rotatable Bonds: 8Polar 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: 5.34CX LogD: 5.34Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.25Np Likeness Score: -1.50
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 ]
