3,3-diphenyl-1-(4-(phenyl(3,4,5-trimethoxyphenyl)methyl)piperazin-1-yl)propan-1-one

ID: ALA589285

PubChem CID: 10099069

Max Phase: Preclinical

Molecular Formula: C35H38N2O4

Molecular Weight: 550.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC

Standard InChI:  InChI=1S/C35H38N2O4/c1-39-31-23-29(24-32(40-2)35(31)41-3)34(28-17-11-6-12-18-28)37-21-19-36(20-22-37)33(38)25-30(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-18,23-24,30,34H,19-22,25H2,1-3H3

Standard InChI Key:  RFHHKLHLLXMGOX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA589285

   3,3-Diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-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: 550.70

Molecular Weight (Monoisotopic): 550.2832

AlogP: 6.17

#Rotatable Bonds: 10

Polar Surface Area: 51.24

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.27

CX LogP: 6.00

CX LogD: 5.97

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -0.57

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