SID24276278

ID: ALA1398569

Cas Number: 312278-95-8

PubChem CID: 593949

Max Phase: Preclinical

Molecular Formula: C19H19N3OS

Molecular Weight: 337.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)c[nH]2)c1C

Standard InChI:  InChI=1S/C19H19N3OS/c1-13-7-6-10-16(14(13)2)21-18(23)12-24-19-20-11-17(22-19)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,20,22)(H,21,23)

Standard InChI Key:  MVBJAPWJNOFGMS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.4878   -0.4577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -1.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.7753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 16  1  0
  2 13  2  0
  3  6  1  0
  3  7  2  0
  4  7  1  0
  4  9  1  0
  5 10  1  0
  5 13  1  0
  6  8  1  0
  6  9  2  0
  8 14  2  0
  8 15  1  0
 10 11  2  0
 10 17  1  0
 11 12  1  0
 11 22  1  0
 12 18  2  0
 12 24  1  0
 13 16  1  0
 14 20  1  0
 15 21  2  0
 17 19  2  0
 18 19  1  0
 20 23  2  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1398569

   N-(2,3-Dimethylphenyl)-2-((4-phenyl-1H-imidazol-2-yl)thio)acetamide

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: 337.45

Molecular Weight (Monoisotopic): 337.1249

AlogP: 4.42

#Rotatable Bonds: 5

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.90

CX Basic pKa: 4.32

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -2.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays