4-Benzhydryl-1-(3,3-diphenylpropionyl)-piperazine-2-carboxylic acid hydrochloride

ID: ALA3982680

PubChem CID: 10370073

Max Phase: Preclinical

Molecular Formula: C33H33ClN2O3

Molecular Weight: 504.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H32N2O3.ClH/c36-31(23-29(25-13-5-1-6-14-25)26-15-7-2-8-16-26)35-22-21-34(24-30(35)33(37)38)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;/h1-20,29-30,32H,21-24H2,(H,37,38);1H

Standard InChI Key:  HYQGWLLAKFRPTI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   24.6539  -11.5540    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: 504.63

Molecular Weight (Monoisotopic): 504.2413

AlogP: 5.60

#Rotatable Bonds: 8

Polar Surface Area: 60.85

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.16

CX Basic pKa: 7.56

CX LogP: 3.46

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -0.52

References

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

Source

Source(1):

• Patent Bioactivity Data