Structure

InChI Key OGQICQVSFDPSEI-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChI
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21NO2S
Molecular Weight 351.47
AlogP 4.43
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 39.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Target Conservation

Protein: Retinoic acid receptor

Description: Retinoic acid receptor alpha

Organism : Homo sapiens

P10276 ENSG00000131759
Protein: Retinoic acid receptor

Description: Retinoic acid receptor beta

Organism : Homo sapiens

P10826 ENSG00000077092
Protein: Retinoic acid receptor

Description: Retinoic acid receptor gamma

Organism : Homo sapiens

P13631 ENSG00000172819

Cross References

Resources Reference
ChEBI 32184
ChEMBL CHEMBL1657
DrugBank DB00799
DrugCentral 2571
FDA SRS 81BDR9Y8PS
Human Metabolome Database HMDB0014937
Guide to Pharmacology 6952
KEGG C12531
PharmGKB PA164746821
SureChEMBL SCHEMBL3134
ZINC ZINC000001542199