1-{4-[(3,5-Ditert-butyl-4-hydroxyphenyl)-phenyl-methyl]-piperazin-1-yl}-3,3-diphenyl-propan-1-one

ID: ALA3927466

PubChem CID: 10257808

Max Phase: Preclinical

Molecular Formula: C40H48N2O2

Molecular Weight: 588.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O

Standard InChI:  InChI=1S/C40H48N2O2/c1-39(2,3)34-26-32(27-35(38(34)44)40(4,5)6)37(31-20-14-9-15-21-31)42-24-22-41(23-25-42)36(43)28-33(29-16-10-7-11-17-29)30-18-12-8-13-19-30/h7-21,26-27,33,37,44H,22-25,28H2,1-6H3

Standard InChI Key:  LHCKOUZHHLPSDY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3927466

   1-[4-[(3,5-Ditert-butyl-4-hydroxyphenyl)-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: 588.84

Molecular Weight (Monoisotopic): 588.3716

AlogP: 8.44

#Rotatable Bonds: 7

Polar Surface Area: 43.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.73

CX Basic pKa: 6.81

CX LogP: 9.26

CX LogD: 9.16

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.24

Np Likeness Score: -0.55

References

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

Source

Source(1):

• Patent Bioactivity Data