SID99454141

ID: ALA2133122

PubChem CID: 46942513

Max Phase: Preclinical

Molecular Formula: C21H17ClN2O

Molecular Weight: 348.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(Cc2ccc(Cl)cc2)C(=O)Nc2ccc(-c3cccnc3)cc21

Standard InChI:  InChI=1S/C21H17ClN2O/c1-21(12-14-4-7-17(22)8-5-14)18-11-15(16-3-2-10-23-13-16)6-9-19(18)24-20(21)25/h2-11,13H,12H2,1H3,(H,24,25)

Standard InChI Key:  NSOGPXLNDFWVLW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.7978   -3.7684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    0.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -3.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  2  8  2  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  4 25  1  0
  5  6  1  0
  5  8  1  0
  5 10  1  0
  5 13  1  0
  6  7  1  0
  6  9  2  0
  7 12  2  0
  9 11  1  0
 10 14  1  0
 11 15  2  0
 11 16  1  0
 12 15  1  0
 14 17  2  0
 14 18  1  0
 16 19  1  0
 16 20  2  0
 17 21  1  0
 18 22  2  0
 20 24  1  0
 21 23  2  0
 22 23  1  0
 24 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2133122

   3-(4-Chlorobenzyl)-3-methyl-5-(3-pyridyl)oxindole

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: 348.83

Molecular Weight (Monoisotopic): 348.1029

AlogP: 4.85

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: 4.73

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays