U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C13H19NOS
Molecular Weight 237.361
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .ALPHA.-PYRROLIDINOVALEROTHIOPHENONE

SMILES

CCCC(N1CCCC1)C(=O)C2=CC=CS2

InChI

InChIKey=OOSRPGUQJAKBLV-UHFFFAOYSA-N
InChI=1S/C13H19NOS/c1-2-6-11(14-8-3-4-9-14)13(15)12-7-5-10-16-12/h5,7,10-11H,2-4,6,8-9H2,1H3

HIDE SMILES / InChI

Molecular Formula C13H19NOS
Molecular Weight 237.361
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
0.3428 µM [IC50]
242.0 µM [IC50]
0.175 µM [IC50]
Substance Class Chemical
Record UNII
6JA2K09914
Record Status Validated (UNII)
Record Version