SID24391911

ID: ALA1604350

PubChem CID: 16014341

Max Phase: Preclinical

Molecular Formula: C18H18ClN5O3S2

Molecular Weight: 451.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C(C)C)s3)n2)cc1

Standard InChI:  InChI=1S/C18H18ClN5O3S2/c1-10(2)16-23-24-17(28-16)22-15(25)14-13(19)8-20-18(21-14)29(26,27)9-12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,22,24,25)

Standard InChI Key:  VWDOEFIYQBBRAM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.4652   -0.3283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.0166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.5449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    0.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    1.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    0.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -0.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    1.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    1.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    3.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919   -1.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  4  2  0
  2  5  2  0
  2 12  1  0
  2 16  1  0
  3 18  1  0
  3 20  1  0
  6 15  2  0
  7 12  1  0
  7 13  2  0
  8 12  2  0
  8 17  1  0
  9 15  1  0
  9 18  1  0
 10 11  1  0
 10 18  2  0
 11 20  2  0
 13 14  1  0
 13 15  1  0
 14 17  2  0
 16 19  1  0
 19 22  2  0
 19 23  1  0
 20 21  1  0
 21 27  1  0
 21 28  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604350

   5-chloro-2-[(4-methylphenyl)methylsulfonyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-pyrimidinecarboxamide

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: 451.96

Molecular Weight (Monoisotopic): 451.0540

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 114.80

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.05

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -2.40

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays