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ID: ALA1411641
Max Phase: Preclinical
Molecular Formula: C13H18N2
Molecular Weight: 202.30
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCCCn1cnc2cc(C)c(C)cc21
Standard InChI: InChI=1S/C13H18N2/c1-4-5-6-15-9-14-12-7-10(2)11(3)8-13(12)15/h7-9H,4-6H2,1-3H3
Standard InChI Key: LHFOMDUUSOWVPJ-UHFFFAOYSA-N
Associated Targets(Human) 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: 3.45#Rotatable Bonds: 3Polar Surface Area: 17.82Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 6.00CX LogP: 3.83CX LogD: 3.82Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.75Np Likeness Score: -1.53
References 1. PubChem BioAssay data set, 2. 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 ]
