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1-[2-[2-Hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]phenyl]-3-phenylpropan-1-one ID: ALA1963280
Max Phase: Preclinical
Molecular Formula: C29H33NO3
Molecular Weight: 443.59
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1
Standard InChI: InChI=1S/C29H33NO3/c31-26(21-30-19-17-25(18-20-30)24-11-5-2-6-12-24)22-33-29-14-8-7-13-27(29)28(32)16-15-23-9-3-1-4-10-23/h1-14,25-26,31H,15-22H2
Standard InChI Key: ZHUPKALTWVLYNU-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: 443.59Molecular Weight (Monoisotopic): 443.2460AlogP: 5.12#Rotatable Bonds: 10Polar Surface Area: 49.77Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 7.98CX LogP: 5.31CX LogD: 4.63Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.44Np Likeness Score: -0.59
References 1. Lowes D, Pradhan A, Iyer LV, Parman T, Gow J, Zhu F, Furimsky A, Lemoff A, Guiguemde WA, Sigal M, Clark JA, Wilson E, Tang L, Connelly MC, Derisi JL, Kyle DE, Mirsalis J, Guy RK.. (2012) Lead optimization of antimalarial propafenone analogues., 55 (13): [PMID:22708838 ] [10.1021/jm300286a ]
