1-benzhydryl-4-(5,5-diphenylpentyl)piperazine

ID: ALA1081175

PubChem CID: 46879886

Max Phase: Preclinical

Molecular Formula: C34H38N2

Molecular Weight: 474.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C34H38N2/c1-5-15-29(16-6-1)33(30-17-7-2-8-18-30)23-13-14-24-35-25-27-36(28-26-35)34(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-12,15-22,33-34H,13-14,23-28H2

Standard InChI Key:  MSMMXPDNAAWHBC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1081175

   1-Benzhydryl-4-(5,5-diphenylpentyl)piperazine

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: 474.69

Molecular Weight (Monoisotopic): 474.3035

AlogP: 7.40

#Rotatable Bonds: 10

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.42

CX LogP: 8.31

CX LogD: 7.26

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.61

References

1. Zamponi GW, Feng ZP, Zhang L, Pajouhesh H, Ding Y, Belardetti F, Pajouhesh H, Dolphin D, Mitscher LA, Snutch TP..  (2009)  Scaffold-based design and synthesis of potent N-type calcium channel blockers.,  19  (22): [PMID:19815411] [10.1016/j.bmcl.2009.09.008]

Source

Source(1):

• Scientific Literature