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ID: ALA553714
Max Phase: Preclinical
Molecular Formula: C17H26ClN
Molecular Weight: 243.39
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
Standard InChI: InChI=1S/C17H25N.ClH/c1-2-14-11-13-18-12-7-6-10-16(18)17(14)15-8-4-3-5-9-15;/h3-5,8-9,14,16-17H,2,6-7,10-13H2,1H3;1H/t14-,16+,17+;/m0./s1
Standard InChI Key: XJNKFUUVWLYXGD-DYWKTHLTSA-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: 243.39Molecular Weight (Monoisotopic): 243.1987AlogP: 4.05#Rotatable Bonds: 2Polar Surface Area: 3.24Molecular Species: BASEHBA: 1HBD: 0#RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 9.96CX LogP: 4.18CX LogD: 1.67Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.76Np Likeness Score: 0.35
References 1. Kim DI, Deutsch HM, Ye X, Schweri MM.. (2007) Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate., 50 (11): [PMID:17489581 ] [10.1021/jm061354p ]
