Trade Names
Synonyms
Status
Molecule Category Free-form
ATC D01AC18
UNII RE91AN4S8G
EPA CompTox DTXSID3048607

Structure

InChI Key YTAOBBFIOAEMLL-REQDGWNSSA-N
Smiles N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChI
InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9Cl2N3S2
Molecular Weight 354.29
AlogP 5.06
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 41.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Cytochrome P450 51 inhibitor INHIBITOR FDA

Cross References

Resources Reference
ChEBI 34825
ChEMBL CHEMBL2105689
DrugBank DB08933
DrugCentral 4813
FDA SRS RE91AN4S8G
Guide to Pharmacology 7366
KEGG C13478
PubChem 3003141
SureChEMBL SCHEMBL342362
ZINC ZINC000003929486