SID4261055

ID: ALA1735141

PubChem CID: 2963151

Max Phase: Preclinical

Molecular Formula: C20H21N3O3

Molecular Weight: 351.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1

Standard InChI:  InChI=1S/C20H21N3O3/c1-13-6-8-18(9-7-13)23-12-15(10-19(23)25)20(26)22-17-5-3-4-16(11-17)21-14(2)24/h3-9,11,15H,10,12H2,1-2H3,(H,21,24)(H,22,26)

Standard InChI Key:  SNNQEAKCEAKGQD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.4340   -0.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   -2.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -7.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -0.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -3.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -6.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -3.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -4.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -3.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -5.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -4.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -6.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -6.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2 12  2  0
  3 24  2  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
  5 12  1  0
  5 13  1  0
  6 17  1  0
  6 24  1  0
  7  9  1  0
  7 11  1  0
  7 12  1  0
  8 11  1  0
 10 14  2  0
 10 15  1  0
 13 16  2  0
 13 21  1  0
 14 18  1  0
 15 19  2  0
 16 17  1  0
 17 22  2  0
 18 20  2  0
 19 20  1  0
 20 25  1  0
 21 23  2  0
 22 23  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1735141

   N-[3-(acetylamino)phenyl]-1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide

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: 351.41

Molecular Weight (Monoisotopic): 351.1583

AlogP: 2.95

#Rotatable Bonds: 4

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.53

CX Basic pKa: ┄

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.89

Np Likeness Score: -1.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays