SID161005207

ID: ALA3184226

PubChem CID: 727297

Max Phase: Preclinical

Molecular Formula: C15H12N2S

Molecular Weight: 252.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(-c3cccnc3)n2)cc1

Standard InChI:  InChI=1S/C15H12N2S/c1-11-4-6-12(7-5-11)14-10-18-15(17-14)13-3-2-8-16-9-13/h2-10H,1H3

Standard InChI Key:  UPQKHPOKYABLRP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.0623    2.2501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -2.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  8  1  0
  2  4  2  0
  2  5  1  0
  3 11  2  0
  3 17  1  0
  4  7  1  0
  5  6  1  0
  5  8  2  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  9 14  1  0
 10 15  2  0
 12 16  1  0
 13 14  2  0
 13 15  1  0
 13 18  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3184226

   2-(Pyridin-3-yl)-4-(p-tolyl)thiazole

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: 252.34

Molecular Weight (Monoisotopic): 252.0721

AlogP: 4.18

#Rotatable Bonds: 2

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.99

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays