N-benzhydryl-4-((2,4-dichlorophenyl)(phenyl)methyl)piperazine-1-carboxamide

ID: ALA596942

PubChem CID: 11649438

Max Phase: Preclinical

Molecular Formula: C31H29Cl2N3O

Molecular Weight: 530.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1

Standard InChI:  InChI=1S/C31H29Cl2N3O/c32-26-16-17-27(28(33)22-26)30(25-14-8-3-9-15-25)35-18-20-36(21-19-35)31(37)34-29(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-17,22,29-30H,18-21H2,(H,34,37)

Standard InChI Key:  DZQFEEZEXZOLKF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.9347   -7.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2215   -7.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2202   -8.3698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0781   -8.3698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA596942

   N-benzhydryl-4-[(2,4-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide

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: 530.50

Molecular Weight (Monoisotopic): 529.1688

AlogP: 7.20

#Rotatable Bonds: 6

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.56

CX LogP: 7.38

CX LogD: 7.37

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.24

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]

Source

Source(1):

• Scientific Literature