SID24830336

ID: ALA1433074

PubChem CID: 2317063

Max Phase: Preclinical

Molecular Formula: C24H23N3O2S

Molecular Weight: 417.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOc1ccc(-c2c(C#N)c(S)nc(C)c2C(=O)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C24H23N3O2S/c1-3-4-14-29-19-12-10-17(11-13-19)22-20(15-25)24(30)26-16(2)21(22)23(28)27-18-8-6-5-7-9-18/h5-13H,3-4,14H2,1-2H3,(H,26,30)(H,27,28)

Standard InChI Key:  NRIWBQWXWMBSOW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.9991   -3.4659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -2.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    0.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -3.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 13  2  0
  3 18  1  0
  3 26  1  0
  4 11  1  0
  4 12  2  0
  5 13  1  0
  5 21  1  0
  6 16  3  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 13  1  0
  9 12  1  0
  9 16  1  0
 10 14  2  0
 10 15  1  0
 11 17  1  0
 14 19  1  0
 15 20  2  0
 18 19  2  0
 18 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 27  2  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1433074

   4-(4-butoxyphenyl)-5-cyano-2-methyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide

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: 417.53

Molecular Weight (Monoisotopic): 417.1511

AlogP: 5.65

#Rotatable Bonds: 7

Polar Surface Area: 75.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.38

CX Basic pKa: ┄

CX LogP: 5.34

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays