1-benzhydryl-4-(3,3-diphenylpropyl)piperazine

ID: ALA1081018

PubChem CID: 44756847

Max Phase: Preclinical

Molecular Formula: C32H34N2

Molecular Weight: 446.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H34N2/c1-5-13-27(14-6-1)31(28-15-7-2-8-16-28)21-22-33-23-25-34(26-24-33)32(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20,31-32H,21-26H2

Standard InChI Key:  CLZJJBZJUIWHJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.0292   -6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542   -6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -6.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542   -5.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292   -5.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144   -6.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894   -6.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759   -5.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -6.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903   -4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775   -3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -4.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   -6.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -7.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -8.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -8.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894   -6.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009   -6.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3259   -6.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7374   -7.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7394   -6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5642   -6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9776   -5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661   -4.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368   -4.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3271   -5.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216   -8.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7324   -8.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5583   -8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9716   -8.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5584   -7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19  9  1  0
  2  3  1  0
  3 20  1  0
  8 10  2  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  4  5  1  0
 22 24  1  0
 11 12  2  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  8  1  0
 23 30  2  0
  6  7  1  0
 30 31  1  0
  9 15  2  0
 31 32  2  0
  1  2  1  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
 34 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1081018

   1-Benzhydryl-4-(3,3-diphenylpropyl)piperazine

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: 446.64

Molecular Weight (Monoisotopic): 446.2722

AlogP: 6.62

#Rotatable Bonds: 8

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.59

CX LogP: 7.42

CX LogD: 6.21

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.71

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