SID49823086

ID: ALA3214248

PubChem CID: 4903171

Max Phase: Preclinical

Molecular Formula: C16H16Cl2N2O4S2

Molecular Weight: 435.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/N=C1\SC2CS(=O)(=O)CC2N1c1cc(Cl)ccc1Cl)C1CCCO1

Standard InChI:  InChI=1S/C16H16Cl2N2O4S2/c17-9-3-4-10(18)11(6-9)20-12-7-26(22,23)8-14(12)25-16(20)19-15(21)13-2-1-5-24-13/h3-4,6,12-14H,1-2,5,7-8H2/b19-16-

Standard InChI Key:  WNIARNRLBVSFSA-MNDPQUGUSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  1  0  0  0  0  0999 V2000
   -4.6880    0.9133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    5.6103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.6852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.5720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -2.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -1.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    3.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312   -3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587   -4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7374   -3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2586   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2 20  1  0
  3  5  2  0
  3  6  2  0
  3 15  1  0
  3 16  1  0
  4 12  1  0
  4 13  1  0
  7 19  2  0
  8 22  1  0
  8 25  1  0
  9 11  1  0
  9 13  1  0
  9 14  1  0
 10 13  2  0
 10 19  1  0
 11 12  1  0
 11 15  1  0
 12 16  1  0
 14 17  1  0
 14 18  2  0
 17 21  2  0
 18 20  1  0
 19 22  1  0
 20 23  2  0
 21 23  1  0
 22 24  1  0
 24 26  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214248

   (Z)-N-(3-(2,5-dichlorophenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)tetrahydrofuran-2-carboxamide

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: 435.35

Molecular Weight (Monoisotopic): 433.9929

AlogP: 2.77

#Rotatable Bonds: 2

Polar Surface Area: 76.04

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays