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1-[2-[2-Hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride ID: ALA1914844
Max Phase: Preclinical
Molecular Formula: C29H35ClN2O3
Molecular Weight: 458.60
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1.Cl
Standard InChI: InChI=1S/C29H34N2O3.ClH/c1-23-11-14-25(15-12-23)31-19-17-30(18-20-31)21-26(32)22-34-29-10-6-5-9-27(29)28(33)16-13-24-7-3-2-4-8-24;/h2-12,14-15,26,32H,13,16-22H2,1H3;1H
Standard InChI Key: JVZSQIMZZQMQGM-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: 458.60Molecular Weight (Monoisotopic): 458.2569AlogP: 4.37#Rotatable Bonds: 10Polar Surface Area: 53.01Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 6.80CX LogP: 5.29CX LogD: 5.20Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.46Np Likeness Score: -0.97
References 1. Lowes DJ, Guiguemde WA, Connelly MC, Zhu F, Sigal MS, Clark JA, Lemoff AS, Derisi JL, Wilson EB, Guy RK.. (2011) Optimization of propafenone analogues as antimalarial leads., 54 (21): [PMID:21955244 ] [10.1021/jm2005546 ]
