1-(3-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-hydroxy-propoxy}-phenyl)-3-phenyl-propan-1-one

ID: ALA146084

PubChem CID: 11225024

Max Phase: Preclinical

Molecular Formula: C28H31FN2O3

Molecular Weight: 462.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1)c1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1

Standard InChI:  InChI=1S/C28H31FN2O3/c29-24-10-12-25(13-11-24)31-17-15-30(16-18-31)20-26(32)21-34-27-8-4-7-23(19-27)28(33)14-9-22-5-2-1-3-6-22/h1-8,10-13,19,26,32H,9,14-18,20-21H2

Standard InChI Key:  YKPBKGMQMVWAGB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA146084

   1-(3-(3-(4-(4-Fluorophenyl)piperazin-1-yl)-2-hydroxypropoxy)phenyl)-3-phenylpropan-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.57

Molecular Weight (Monoisotopic): 462.2319

AlogP: 4.20

#Rotatable Bonds: 10

Polar Surface Area: 53.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.65

CX LogP: 4.92

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.21

References

1. Fleischer R, Wiese M..  (2003)  Three-dimensional quantitative structure-activity relationship analysis of propafenone-type multidrug resistance modulators: influence of variable selection on test set predictivity.,  46  (23): [PMID:14584949] [10.1021/jm030876r]

2. Kaiser D, Terfloth L, Kopp S, Schulz J, de Laet R, Chiba P, Ecker GF, Gasteiger J..  (2007)  Self-organizing maps for identification of new inhibitors of P-glycoprotein.,  50  (7): [PMID:17352460] [10.1021/jm060604z]

Source

Source(1):

• Scientific Literature