FENRETINIDE

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Synonyms
Status
Molecule Category Free-form
UNII 187EJ7QEXL
EPA CompTox DTXSID2032005

Structure

InChI Key AKJHMTWEGVYYSE-FXILSDISSA-N
Smiles CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChI
InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H33NO2
Molecular Weight 391.56
AlogP 6.86
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 49.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 20-32
Secreted protein
- - 156 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 20-21
Chikungunya virus
500 - - - -
Dengue virus 1
800 - - - -
Homo sapiens
- 150 156 - 27-62
Mus musculus
204-334 - - - 32

Cross References

Resources Reference
ChEBI 42588
ChEMBL CHEMBL7301
DrugBank DB05076
FDA SRS 187EJ7QEXL
PDB FEN
PubChem 5288209
SureChEMBL SCHEMBL11703
ZINC ZINC000003871023
CONTENTS