DAPSONE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC D10AX05 J04BA02
UNII 8W5C518302
EPA CompTox DTXSID4020371

Structure

InChI Key MQJKPEGWNLWLTK-UHFFFAOYSA-N
Smiles Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChI
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2O2S
Molecular Weight 248.31
AlogP 1.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 86.18
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
Dihydropteroate synthase 1 inhibitor INHIBITOR ISBN PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 420 - - 11
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 183 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 78.21-84.17
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 78.21-84.17
Homo sapiens
- 420 - 183 -
Mus musculus
- - - - 95
Mycobacterium leprae
- - - - 91-92

Cross References

Resources Reference
ChEBI 4325
ChEMBL CHEMBL1043
DrugBank DB00250
DrugCentral 782
FDA SRS 8W5C518302
Human Metabolome Database HMDB0014395
Guide to Pharmacology 10934
KEGG C07666
PharmGKB PA449211
PubChem 2955
SureChEMBL SCHEMBL21428
ZINC ZINC000000006310
CONTENTS