Synonyms:
Status: Approved (1996)
Entry Type: Small molecule
Molecule Category: Parent
ATC: M03BX02
UNII: 6AI06C00GW

Structure

InChI Key XFYDIVBRZNQMJC-UHFFFAOYSA-N
Smile Clc1ccc2nsnc2c1NC1=NCCN1
InChI
InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8ClN5S
Molecular Weight 253.72
AlogP 1.72
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 62.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 7
Other cytosolic protein
- - - 28-28 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pain 2 D010146 ClinicalTrials
Muscle Spasticity 2 D009128 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials

Related Entries

Salt

Cross References

Resources Reference
CAS NUMBER 51322-75-9
ChEBI 63629
ChEMBL CHEMBL1079
DrugBank DB00697
DrugCentral 2683
EPA CompTox DTXSID9023679
FDA SRS 6AI06C00GW
Human Metabolome Database HMDB0014835
Guide to Pharmacology 7308
KEGG C07452
PharmGKB PA451701
PubChem 5487
SureChEMBL SCHEMBL60334
ZINC ZINC000019702309