FINGOLIMOD

Search structure
Trade Names:
Synonyms:
Status: Approved (2010)
Entry Type: Small molecule
Molecule Category: Parent Prodrug
ATC: L04AA27
UNII: 3QN8BYN5QF

Structure
InChI Key KKGQTZUTZRNORY-UHFFFAOYSA-N
Smile 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

Primary Target
S1P1 receptor
S1P5 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- 17000-52000 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) EDG receptor
0-7 2100 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Multiple Sclerosis 3 D009103 ClinicalTrials
Multiple Sclerosis, Relapsing-Remitting 3 D020529 ClinicalTrials
Multiple Sclerosis, Chronic Progressive 3 D020528 ClinicalTrials
Multiple Sclerosis, Chronic Progressive 3 D020528 ClinicalTrials
Polyradiculoneuropathy, Chronic Inflammatory Demyelinating 3 D020277 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Schizophrenia 2 D012559 ClinicalTrials
Stroke 2 D020521 ClinicalTrials
Uveitis 2 D014605 ClinicalTrials
Optic Neuritis 2 D009902 ClinicalTrials
Asthma 2 D001249 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials
Renal Insufficiency 1 D051437 ClinicalTrials
Rett Syndrome 1 D015518 ClinicalTrials
Astrocytoma 0 D001254 ClinicalTrials
Glioblastoma 0 D005909 ClinicalTrials

Related Entries

Salt

Cross References

Resources Reference
CAS NUMBER 162359-55-9
ChEBI 63115
ChEMBL CHEMBL314854
DrugBank DB08868
DrugCentral 4167
EPA CompTox DTXSID40167363
FDA SRS 3QN8BYN5QF
Guide to Pharmacology 2407
KEGG D10001
PubChem 107970
SureChEMBL SCHEMBL7445
ZINC ZINC000001542002
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