Structure

InChI Key PJSFRIWCGOHTNF-UHFFFAOYSA-N
Smile COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChI
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N4O4S
Molecular Weight 310.34
AlogP 0.88
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 116.43
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Dihydropteroate synthetase inhibitor DailyMed Wikipedia

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Malaria 3 D008288 ClinicalTrials
Pregnancy 3 D011247 ClinicalTrials
Anemia 3 D000740 ClinicalTrials
Malaria, Falciparum 3 D016778 ClinicalTrials
Malaria, Vivax 3 D016780 ClinicalTrials
HIV Infections 3 D015658 ClinicalTrials
Pneumonia, Pneumocystis 3 D011020 ClinicalTrials
Premature Birth 3 D047928 ClinicalTrials

Related Entries

Scaffolds

Mixture

Cross References

Resources Reference
CAS NUMBER 2447-57-6
ChEBI 9329
ChEMBL CHEMBL1539
DrugBank DB01299
DrugCentral 2503
EPA CompTox DTXSID6023608
FDA SRS 88463U4SM5
Human Metabolome Database HMDB0015413
Guide to Pharmacology 10173
KEGG C07630
PharmGKB PA451540
PubChem 17134
SureChEMBL SCHEMBL41069
ZINC ZINC000000002094