Ifetroban
3-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
Molecular Identity
Ifetroban
3-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
PubChem CID: 3037233
Ifetroban is a member of benzenes and a monocarboxylic acid.
2D Structure
Properties
C25H32N2O5
Molecular Formula
440.50
Molecular Weight
g/mol
440.2311
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
102
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
644
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCNC(=O)C1=COC(=N1)C2C3CCC(C2CC4=CC=CC=C4CCC(=O)O)O3Isomeric SMILES
SMILES: CCCCCNC(=O)C1=COC(=N1)[C@@H]2[C@H]3CC[C@@H]([C@@H]2CC4=CC=CC=C4CCC(=O)O)O3Synonyms(20)
Ifetroban143443-90-73-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acidE833KT807KDTXSID40869931BMS180291Benzenepropanoic acid, 2-((3-(4-((pentylamino)carbonyl)-2-oxazolyl)-7-oxabicyclo(2.2.1)hept-2-yl)methyl)-, (1S-(exo,exo))-ifetrobanum3-(2-(((1S,2R,3S,4R)-3-(4-(pentylcarbamoyl)-1,3-oxazol-2-yl)-7-oxabicyclo(2.2.1)heptan-2-yl)methyl)phenyl)propanoic acid3-(2-(((1S,4R,5S,6R)-5-(4-(pentylcarbamoyl)-1,3-oxazol-2-yl)-7-oxabicyclo(2.2.1)heptan-6-yl)methyl)phenyl)propanoic acid3-[2-({(1S,2R,3S,4R)-3-[4-(Pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl}methyl)phenyl]propanoic acid3-[2-[[(1S,4R,5S,6R)-5-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-6-yl]methyl]phenyl]propanoic acidRefChem:147733DTXCID30820733BMS 180291-02
Data from PubChem (NCBI)
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