SID26658003

ID: ALA3213171

PubChem CID: 6363106

Max Phase: Preclinical

Molecular Formula: C11H12N4O3S2

Molecular Weight: 312.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)Cn1ccs/c1=N\S(=O)(=O)c1ccc(N)cc1

Standard InChI:  InChI=1S/C11H12N4O3S2/c12-8-1-3-9(4-2-8)20(17,18)14-11-15(5-6-19-11)7-10(13)16/h1-6H,7,12H2,(H2,13,16)/b14-11-

Standard InChI Key:  KXFIHCIBCARSPG-KAMYIIQDSA-N

Molfile:  

     RDKit          2D

 20 21  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
    5.2496   -3.1278    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
    2.3347   -8.4998    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
   -2.3383    1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -8.0753    0.0000 N   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
    5.5083   -5.5410    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
    6.2556   -4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -6.2307    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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1 11  1  0
  2 10  1  0
  2 15  1  0
  5 20  2  0
  6 10  2  0
  7 10  1  0
  7 12  1  0
  7 16  1  0
  8 19  1  0
  9 20  1  0
 11 13  2  0
 11 14  1  0
 12 15  2  0
 13 17  1  0
 14 18  2  0
 16 20  1  0
 17 19  2  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213171

   2-[(2Z)-2-(4-aminophenyl)sulfonylimino-1,3-thiazol-3-yl]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: 312.38

Molecular Weight (Monoisotopic): 312.0351

AlogP: -0.09

#Rotatable Bonds: 4

Polar Surface Area: 120.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.75

CX LogP: -0.26

CX LogD: -0.26

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays