3,3-diphenyl-1-(4-(piperidin-4-ylmethyl)piperazin-1-yl)propan-1-one

ID: ALA599425

PubChem CID: 46233646

Max Phase: Preclinical

Molecular Formula: C25H33N3O

Molecular Weight: 391.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(c1ccccc1)c1ccccc1)N1CCN(CC2CCNCC2)CC1

Standard InChI:  InChI=1S/C25H33N3O/c29-25(28-17-15-27(16-18-28)20-21-11-13-26-14-12-21)19-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24,26H,11-20H2

Standard InChI Key:  SMXYGIYCXXQYLV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.5168   -2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -2.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3411    2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5168    2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -5.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -4.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0
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  7 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA599425

   3,3-Diphenyl-1-[4-(piperidin-4-ylmethyl)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: 391.56

Molecular Weight (Monoisotopic): 391.2624

AlogP: 3.35

#Rotatable Bonds: 6

Polar Surface Area: 35.58

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.35

CX LogP: 3.07

CX LogD: -0.54

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.82

Np Likeness Score: -0.82

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