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ID: ALA2270732
Max Phase: Preclinical
Molecular Formula: C13H18N2
Molecular Weight: 202.30
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1cc2ncn(C(C)(C)C)c2cc1C
Standard InChI: InChI=1S/C13H18N2/c1-9-6-11-12(7-10(9)2)15(8-14-11)13(3,4)5/h6-8H,1-5H3
Standard InChI Key: UYUOYQFYKAVWLS-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: 202.30Molecular Weight (Monoisotopic): 202.1470AlogP: 3.41#Rotatable Bonds: 0Polar Surface Area: 17.82Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 5.94CX LogP: 3.56CX LogD: 3.55Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.64Np Likeness Score: -1.13
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 ]
