SID125306521

ID: ALA2362835

PubChem CID: 53383794

Max Phase: Preclinical

Molecular Formula: C19H17N3O2

Molecular Weight: 319.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C19H17N3O2/c20-14-15-5-4-6-16(13-15)18(23)19(24)22-11-9-21(10-12-22)17-7-2-1-3-8-17/h1-8,13H,9-12H2

Standard InChI Key:  PERZBZUBDTWLMI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -2.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7913   -3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0
  2  7  2  0
  3  6  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  5 21  3  0
  6  7  1  0
  7  8  1  0
  8 14  1  0
  8 15  2  0
  9 12  1  0
 10 13  1  0
 11 17  2  0
 11 18  1  0
 14 16  2  0
 15 19  1  0
 16 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  2  0
 19 20  2  0
 22 24  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362835

   3-[2-Oxo-2-(4-phenylpiperazin-1-yl)acetyl]benzonitrile

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: 319.36

Molecular Weight (Monoisotopic): 319.1321

AlogP: 2.09

#Rotatable Bonds: 3

Polar Surface Area: 64.41

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.42

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays