Synonyms
Status
Molecule Category Free-form
ATC N05AE04
UNII 6UKA5VEJ6X
EPA CompTox DTXSID4023753

Structure

InChI Key MVWVFYHBGMAFLY-UHFFFAOYSA-N
Smiles O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChI
InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21ClN4OS
Molecular Weight 412.95
AlogP 3.81
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 48.47
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Cross References

Resources Reference
ChEBI 10119
ChEMBL CHEMBL708
DrugBank DB00246
DrugCentral 2865
FDA SRS 6UKA5VEJ6X
Human Metabolome Database HMDB0014391
Guide to Pharmacology 59
KEGG C07568
PharmGKB PA451974
PubChem 60854
SureChEMBL SCHEMBL28028
ZINC ZINC000000538550