FINGOLIMOD

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L04AA27
UNII 3QN8BYN5QF
EPA CompTox DTXSID40167363

Structure

InChI Key KKGQTZUTZRNORY-UHFFFAOYSA-N
Smiles CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChI
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H33NO2
Molecular Weight 307.48
AlogP 3.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 66.48
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) EDG receptor
0.3-7.2 840 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Gallus gallus
- - - - 40-100
Homo sapiens
0.3-7.2 840 - - -
Mus musculus
- 6.1-67.4 - - 7-68
Rattus norvegicus
- - - - 24.1

Cross References

Resources Reference
ChEBI 63115
ChEMBL CHEMBL314854
DrugBank DB08868
DrugCentral 4167
FDA SRS 3QN8BYN5QF
Guide to Pharmacology 2407
KEGG D10001
PubChem 107970
SureChEMBL SCHEMBL7445
ZINC ZINC000001542002
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