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ID: ALA2270737
Max Phase: Preclinical
Molecular Formula: C17H18N2
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1cc2ncn(Cc3ccccc3C)c2cc1C
Standard InChI: InChI=1S/C17H18N2/c1-12-6-4-5-7-15(12)10-19-11-18-16-8-13(2)14(3)9-17(16)19/h4-9,11H,10H2,1-3H3
Standard InChI Key: YMKONXNMRYCBLV-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
Properties Molecular Weight: 250.34Molecular Weight (Monoisotopic): 250.1470AlogP: 4.01#Rotatable Bonds: 2Polar Surface Area: 17.82Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 5.93CX LogP: 4.75CX LogD: 4.73Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.67Np 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 ]
