SID103163292

ID: ALA2137289

PubChem CID: 49795619

Max Phase: Preclinical

Molecular Formula: C23H20N2O

Molecular Weight: 340.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=Cc1ccc(CC2(C)C(=O)Nc3ccc(-c4cccnc4)cc32)cc1

Standard InChI:  InChI=1S/C23H20N2O/c1-3-16-6-8-17(9-7-16)14-23(2)20-13-18(19-5-4-12-24-15-19)10-11-21(20)25-22(23)26/h3-13,15H,1,14H2,2H3,(H,25,26)

Standard InChI Key:  GAJNOWCKJOZNRQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    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
   -1.2735    0.4111    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
   -1.9892   -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
    2.8511   -3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -4.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2  6  1  0
  2  7  1  0
  3 18  2  0
  3 24  1  0
  4  5  1  0
  4  7  1  0
  4  9  1  0
  4 12  1  0
  5  6  1  0
  5  8  2  0
  6 11  2  0
  8 10  1  0
  9 14  1  0
 10 13  2  0
 10 15  1  0
 11 13  1  0
 14 16  2  0
 14 17  1  0
 15 18  1  0
 15 19  2  0
 16 20  1  0
 17 21  2  0
 19 23  1  0
 20 22  2  0
 21 22  1  0
 22 25  1  0
 23 24  2  0
 25 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2137289

   3-[(4-ethenylphenyl)methyl]-3-methyl-5-pyridin-3-yl-1H-indol-2-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: 340.43

Molecular Weight (Monoisotopic): 340.1576

AlogP: 4.84

#Rotatable Bonds: 4

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: 4.92

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: 0.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays