SID49822505

ID: ALA1736042

PubChem CID: 6226968

Max Phase: Preclinical

Molecular Formula: C18H20N2O4S3

Molecular Weight: 424.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S)C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C18H20N2O4S3/c1-19(14-8-10-27(23,24)12-14)16(21)7-9-20-17(22)15(26-18(20)25)11-13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3/b15-11-

Standard InChI Key:  ZLTCIXZGXNVGQT-PTNGSMBKSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.4192   -2.7828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -4.4649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -2.4023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -4.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -3.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -4.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -5.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -3.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -3.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -3.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521   -3.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -5.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -3.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -2.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -2.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   -2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 12  1  0
  2  5  2  0
  2  6  2  0
  2 15  1  0
  2 19  1  0
  3 12  2  0
  4 10  2  0
  7 16  2  0
  8 10  1  0
  8 12  1  0
  8 14  1  0
  9 13  1  0
  9 16  1  0
  9 22  1  0
 10 11  1  0
 11 17  2  0
 13 15  1  0
 13 18  1  0
 14 20  1  0
 16 20  1  0
 17 21  1  0
 18 19  1  0
 21 23  2  0
 21 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1736042

   3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

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: 424.57

Molecular Weight (Monoisotopic): 424.0585

AlogP: 1.92

#Rotatable Bonds: 5

Polar Surface Area: 74.76

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -2.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays