SID24791377

ID: ALA1600034

PubChem CID: 16189643

Max Phase: Preclinical

Molecular Formula: C19H19ClN4O3S3

Molecular Weight: 483.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C)s2)c1

Standard InChI:  InChI=1S/C19H19ClN4O3S3/c1-3-24(14-7-5-4-6-8-14)30(26,27)15-9-10-16(20)17(11-15)21-18(25)12-28-19-23-22-13(2)29-19/h4-11H,3,12H2,1-2H3,(H,21,25)

Standard InChI Key:  WEOCWPUZKIRIBH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.0128    0.7798    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -0.8702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.4577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.5346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -0.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -1.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -0.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -1.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -1.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   -1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2  5  2  0
  2  6  2  0
  2  8  1  0
  2 12  1  0
  3 25  1  0
  3 26  1  0
  4 25  1  0
  4 29  1  0
  7 22  2  0
  8 14  1  0
  8 19  1  0
  9 15  1  0
  9 22  1  0
 10 11  1  0
 10 25  2  0
 11 29  2  0
 12 13  1  0
 12 16  2  0
 13 15  2  0
 14 20  2  0
 14 21  1  0
 15 17  1  0
 16 18  1  0
 17 18  2  0
 19 27  1  0
 20 23  1  0
 21 24  2  0
 22 26  1  0
 23 28  2  0
 24 28  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600034

   N-[2-chloranyl-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamide

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: 483.04

Molecular Weight (Monoisotopic): 482.0308

AlogP: 4.45

#Rotatable Bonds: 8

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.07

CX Basic pKa: 0.22

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -2.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays