1-{4-[(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-yl}-3,3-diphenyl-propan-1-one hydrochloride

ID: ALA3946261

PubChem CID: 134147626

Max Phase: Preclinical

Molecular Formula: C32H32Cl2N2O

Molecular Weight: 495.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C32H31ClN2O.ClH/c33-29-18-16-28(17-19-29)32(27-14-8-3-9-15-27)35-22-20-34(21-23-35)31(36)24-30(25-10-4-1-5-11-25)26-12-6-2-7-13-26;/h1-19,30,32H,20-24H2;1H

Standard InChI Key:  YZINWUALFFCGMT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   23.9491  -10.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7735   -4.9602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7052  -14.7440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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: 495.07

Molecular Weight (Monoisotopic): 494.2125

AlogP: 6.80

#Rotatable Bonds: 7

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.36

CX LogP: 7.08

CX LogD: 7.04

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -0.93

References

1.  (2004)  Calcium channel inhibitors comprising benzhydril spaced from piperazine, 

Source

Source(1):

• Patent Bioactivity Data