1-(4-((3,5-dimethoxyphenyl)(phenyl)methyl)piperazin-1-yl)-3,3-diphenylpropan-1-one

ID: ALA599016

PubChem CID: 9984183

Max Phase: Preclinical

Molecular Formula: C34H36N2O3

Molecular Weight: 520.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C34H36N2O3/c1-38-30-22-29(23-31(24-30)39-2)34(28-16-10-5-11-17-28)36-20-18-35(19-21-36)33(37)25-32(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-17,22-24,32,34H,18-21,25H2,1-2H3

Standard InChI Key:  RPLRXHLXRQIHHQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA599016

   1-[4-[(3,5-Dimethoxyphenyl)-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: 520.67

Molecular Weight (Monoisotopic): 520.2726

AlogP: 6.16

#Rotatable Bonds: 9

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.53

CX LogP: 6.16

CX LogD: 6.10

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -0.72

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