Structure

InChI Key WLHQHAUOOXYABV-UHFFFAOYSA-N
Smile CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O
InChI
InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10ClN3O4S2
Molecular Weight 371.83
AlogP 2.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 99.6
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclooxygenase inhibitor Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 7560 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pain 3 D010146 ClinicalTrials
Alzheimer Disease 2 D000544 ClinicalTrials
Migraine Disorders 2 D008881 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 70374-39-9
ChEBI 31783
ChEMBL CHEMBL1569487
DrugBank DB06725
DrugCentral 1609
FDA SRS ER09126G7A
PubChem 54690031
SureChEMBL SCHEMBL35101
ZINC ZINC000100015491