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SID7976956

ID: ALA1327918

PubChem CID: 747890

Max Phase: Preclinical

Molecular Formula: C10H10Cl2O4S

Molecular Weight: 297.16

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C10H10Cl2O4S/c1-16-10(13)4-5-17(14,15)9-6-7(11)2-3-8(9)12/h2-3,6H,4-5H2,1H3

Standard InChI Key:  NEWACUIUHRTCOS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.4550   -1.7717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.1217    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.1217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -0.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 12  1  0
  3  4  2  0
  3  5  2  0
  3  8  1  0
  3 11  1  0
  6 16  1  0
  6 17  1  0
  7 16  2  0
  8  9  1  0
  8 10  2  0
  9 13  2  0
 10 12  1  0
 11 15  1  0
 12 14  2  0
 13 14  1  0
 15 16  1  0
M  END

Alternative Forms

Associated Targets(Human)

ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 297.16Molecular Weight (Monoisotopic): 295.9677AlogP: 2.33#Rotatable Bonds: 4
Polar Surface Area: 60.44Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 13.51CX Basic pKa: CX LogP: 2.03CX LogD: 2.03
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.80Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

Source

Source(1):