SID24823755

ID: ALA1603005

PubChem CID: 16195563

Max Phase: Preclinical

Molecular Formula: C14H12N2O4S2

Molecular Weight: 336.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C14H12N2O4S2/c1-9(17)10-2-4-11(5-3-10)15-13(18)8-22-12-6-7-21-14(12)16(19)20/h2-7H,8H2,1H3,(H,15,18)

Standard InChI Key:  LOQLRFNYEDDFPA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.4161    1.4257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.0212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676    2.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    1.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    1.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 12  1  0
  2 10  1  0
  2 14  1  0
  3  7  1  0
  4  7  2  0
  5 15  2  0
  6 21  2  0
  7  9  1  0
  8 13  1  0
  8 15  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 13 17  2  0
 13 18  1  0
 14 15  1  0
 16 19  2  0
 16 20  1  0
 16 21  1  0
 17 19  1  0
 18 20  2  0
 21 22  1  0
M  CHG  2   3  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA1603005

   N-(4-acetylphenyl)-2-[(2-nitrothien-3-yl)thio]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: 336.39

Molecular Weight (Monoisotopic): 336.0238

AlogP: 3.59

#Rotatable Bonds: 6

Polar Surface Area: 89.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: ┄

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays