IFETROBAN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: Parent
UNII: E833KT807K

Structure
InChI Key BBPRUNPUJIUXSE-DXKRWKNPSA-N
Smile CCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1
InChI
InChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32N2O5
Molecular Weight 440.54
AlogP 4.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 101.66
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0

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) Prostanoid receptor
- - 4 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Asthma 2 D001249 ClinicalTrials
Respiratory Tract Diseases 2 D012140 ClinicalTrials
Renal Insufficiency 2 D051437 ClinicalTrials
Muscular Dystrophy, Duchenne 2 D020388 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 143443-90-7
ChEMBL CHEMBL3301673
DrugBank DB12321
EPA CompTox DTXSID40869931
FDA SRS E833KT807K
Guide to Pharmacology 1987
PubChem 3037233
SureChEMBL SCHEMBL28135
ZINC ZINC000003793091
CONTENTS