4-Benzhydryl-1-(3,3-diphenyl-propionyl)-piperazine-2-carboxylic acid ethyl ester

ID: ALA3978555

PubChem CID: 10324784

Max Phase: Preclinical

Molecular Formula: C35H36N2O3

Molecular Weight: 532.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C35H36N2O3/c1-2-40-35(39)32-26-36(34(29-19-11-5-12-20-29)30-21-13-6-14-22-30)23-24-37(32)33(38)25-31(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-22,31-32,34H,2,23-26H2,1H3

Standard InChI Key:  KKZWTCQQRNGVOY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3978555

   4-Benzhydryl-1-(3,3-diphenyl-propionyl)-piperazine-2-carboxylic acid ethyl ester

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: 532.68

Molecular Weight (Monoisotopic): 532.2726

AlogP: 6.07

#Rotatable Bonds: 9

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.84

CX LogP: 6.67

CX LogD: 6.56

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.64

References

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

Source

Source(1):

• Patent Bioactivity Data