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(R)-(-)-4-(2-benzhydryloxyethyl)-1-(3-phenylpropan-2-ol)-piperidine oxalate ID: ALA382783
Chembl Id: CHEMBL382783
PubChem CID: 11627755
Max Phase: Preclinical
Molecular Formula: C31H37NO6
Molecular Weight: 429.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
Standard InChI: InChI=1S/C29H35NO2.C2H2O4/c31-28(22-25-10-4-1-5-11-25)23-30-19-16-24(17-20-30)18-21-32-29(26-12-6-2-7-13-26)27-14-8-3-9-15-27;3-1(4)2(5)6/h1-15,24,28-29,31H,16-23H2;(H,3,4)(H,5,6)/t28-;/m1./s1
Standard InChI Key: XPPDUQXXSFOWGY-LNLSOMNWSA-N
Associated Targets(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
Calculated Properties Molecular Weight: 429.60Molecular Weight (Monoisotopic): 429.2668AlogP: 5.50#Rotatable Bonds: 10Polar Surface Area: 32.70Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.27CX LogP: 5.87CX LogD: 4.00Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.46Np Likeness Score: -0.25
References 1. Greiner E, Boos TL, Prisinzano TE, De Martino MG, Zeglis B, Dersch CM, Marcus J, Partilla JS, Rothman RB, Jacobson AE, Rice KC.. (2006) Design and synthesis of promiscuous high-affinity monoamine transporter ligands: unraveling transporter selectivity., 49 (5): [PMID:16509591 ] [10.1021/jm050766f ]