IFETROBAN

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Synonyms
Status
Molecule Category Free-form
UNII E833KT807K
EPA CompTox DTXSID40869931

Structure

InChI Key BBPRUNPUJIUXSE-DXKRWKNPSA-N
Smiles CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)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
- - 4.03 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - 4.03 - -

Cross References

Resources Reference
ChEMBL CHEMBL3301673
DrugBank DB12321
FDA SRS E833KT807K
Guide to Pharmacology 1987
PubChem 3037233
SureChEMBL SCHEMBL28135
ZINC ZINC000003793091
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