1-(4-benzhydrylpiperazin-1-yl)-2,2-diphenylethanone

ID: ALA1081177

Cas Number: 48230-15-5

PubChem CID: 4059855

Max Phase: Preclinical

Molecular Formula: C31H30N2O

Molecular Weight: 446.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C31H30N2O/c34-31(29(25-13-5-1-6-14-25)26-15-7-2-8-16-26)33-23-21-32(22-24-33)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2

Standard InChI Key:  GNGAFWNGMQIIFB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.4489  -18.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1081177

   1-(4-(Diphenylmethyl)piperazinyl)-2,2-diphenylethan-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: 446.59

Molecular Weight (Monoisotopic): 446.2358

AlogP: 5.75

#Rotatable Bonds: 6

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.25

CX LogP: 6.28

CX LogD: 6.05

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.80

References

1. Zamponi GW, Feng ZP, Zhang L, Pajouhesh H, Ding Y, Belardetti F, Pajouhesh H, Dolphin D, Mitscher LA, Snutch TP..  (2009)  Scaffold-based design and synthesis of potent N-type calcium channel blockers.,  19  (22): [PMID:19815411] [10.1016/j.bmcl.2009.09.008]

Source

Source(1):

• Scientific Literature