(R)-(+)-4-[2-[bis-(4-fluorophenyl)methoxy]ethyl]-1-(4-phenylbutan-2-ol)-piperidine oxalate

ID: ALA202860

Chembl Id: CHEMBL202860

PubChem CID: 11664161

Max Phase: Preclinical

Molecular Formula: C32H37F2NO6

Molecular Weight: 479.61

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)C(=O)O.O[C@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C30H35F2NO2.C2H2O4/c31-27-11-7-25(8-12-27)30(26-9-13-28(32)14-10-26)35-21-18-24-16-19-33(20-17-24)22-29(34)15-6-23-4-2-1-3-5-23;3-1(4)2(5)6/h1-5,7-14,24,29-30,34H,6,15-22H2;(H,3,4)(H,5,6)/t29-;/m1./s1

Standard InChI Key:  XBIRPUDVQBQYMW-XXIQNXCHSA-N

Associated Targets(Human)

SLC6A3 Tclin Dopamine transporter (10535 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A4 Tclin Serotonin transporter (12625 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A4 Tclin Monoamine transporters; serotonin & dopamine (417 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A4 Tclin Serotonin and norepinephrine transporters (SERT/NET) (90 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A3 Tclin Monoamine transporters; Norepinephrine & dopamine (216 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 479.61Molecular Weight (Monoisotopic): 479.2636AlogP: 6.17#Rotatable Bonds: 11
Polar Surface Area: 32.70Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.42CX LogP: 6.60CX LogD: 4.59
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.36Np Likeness Score: -0.40

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]

Source