SID49732726

ID: ALA2136611

Cas Number: 638137-06-1

PubChem CID: 2130230

Max Phase: Preclinical

Molecular Formula: C18H19N5O4S2

Molecular Weight: 433.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)n1

Standard InChI:  InChI=1S/C18H19N5O4S2/c1-11-8-12(2)20-18(19-11)28-10-17(24)21-14-4-6-15(7-5-14)29(25,26)23-16-9-13(3)27-22-16/h4-9H,10H2,1-3H3,(H,21,24)(H,22,23)

Standard InChI Key:  KSBACMDKSDEUDM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.5988   -1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -3.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -5.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8004    2.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994    0.7387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0995    3.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3984    1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3985    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488   -4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0995    4.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4377    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 12  1  0
  2 21  1  0
  2 25  1  0
  5  8  1  0
  5 20  1  0
  6 22  2  0
  7 13  1  0
  8 13  2  0
  9 16  1  0
  9 22  1  0
 10 21  1  0
 10 23  2  0
 11 21  2  0
 11 24  1  0
 12 14  2  0
 12 15  1  0
 13 17  1  0
 14 18  1  0
 15 19  2  0
 16 18  2  0
 16 19  1  0
 17 20  2  0
 20 27  1  0
 22 25  1  0
 23 26  1  0
 23 28  1  0
 24 26  2  0
 24 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2136611

   2-((4,6-dimethylpyrimidin-2-yl)thio)-N-(4-(N-(5-methylisoxazol-3-yl)sulfamoyl)phenyl)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: 433.52

Molecular Weight (Monoisotopic): 433.0878

AlogP: 2.92

#Rotatable Bonds: 7

Polar Surface Area: 127.08

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.88

CX Basic pKa: 3.44

CX LogP: 1.87

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -2.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays