Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: NJL503AIJA

Structure

InChI Key NFIGDBFIDKDNIG-UHFFFAOYSA-N
Smile CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl
InChI
InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21ClN4O4
Molecular Weight 440.89
AlogP 5.06
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 103.27
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 31.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Multiple Sclerosis 1 D009103 ClinicalTrials
Multiple Sclerosis, Relapsing-Remitting 1 D020529 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL4297542
DrugBank DB11987
FDA SRS NJL503AIJA
Guide to Pharmacology 11311
PubChem 24988201
SureChEMBL SCHEMBL402827