SID103904620

ID: ALA1998975

PubChem CID: 49830524

Max Phase: Preclinical

Molecular Formula: C9H9N3S

Molecular Weight: 191.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1csc(Nc2ccccc2)n1

Standard InChI:  InChI=1S/C9H9N3S/c10-8-6-13-9(12-8)11-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)

Standard InChI Key:  RPJQRYMIWCLJNZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4492   -2.5687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  8  1  0
  2  5  2  0
  2  6  1  0
  3  5  1  0
  3  7  1  0
  4  6  1  0
  6  8  2  0
  7  9  2  0
  7 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1998975

   2-N-phenyl-1,3-thiazole-2,4-diamine

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: 191.26

Molecular Weight (Monoisotopic): 191.0517

AlogP: 2.47

#Rotatable Bonds: 2

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.48

CX Basic pKa: 3.37

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.77

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays