1-(4-((3,4-dichlorophenyl)(phenyl)methyl)piperazin-1-yl)-3,3-diphenylpropan-1-one

ID: ALA599014

PubChem CID: 10256417

Max Phase: Preclinical

Molecular Formula: C32H30Cl2N2O

Molecular Weight: 529.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C32H30Cl2N2O/c33-29-17-16-27(22-30(29)34)32(26-14-8-3-9-15-26)36-20-18-35(19-21-36)31(37)23-28(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-17,22,28,32H,18-21,23H2

Standard InChI Key:  BYYRFINHECQVAV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA599014

   1-[4-[(3,4-Dichlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-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: 529.51

Molecular Weight (Monoisotopic): 528.1735

AlogP: 7.45

#Rotatable Bonds: 7

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.63

CX LogP: 7.68

CX LogD: 7.67

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -1.02

References

1. Pajouhesh H, Feng ZP, Ding Y, Zhang L, Pajouhesh H, Morrison JL, Belardetti F, Tringham E, Simonson E, Vanderah TW, Porreca F, Zamponi GW, Mitscher LA, Snutch TP..  (2010)  Structure-activity relationships of diphenylpiperazine N-type calcium channel inhibitors.,  20  (4): [PMID:20117000] [10.1016/j.bmcl.2010.01.008]

2.  (2004)  Calcium channel inhibitors comprising benzhydril spaced from piperazine, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data