Acebilustat
4-[[(1S,4S)-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
Molecular Identity
Acebilustat
4-[[(1S,4S)-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
PubChem CID: 68488178
2D Structure
Properties
C29H27N3O4
Molecular Formula
481.50
Molecular Weight
g/mol
481.2002
Exact Mass
Da
2.2
XLogP
Drug-like (Lipinski: < 5)
79
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
7
H-Bond Acceptors
728
Complexity
SMILES
Canonical SMILES
SMILES: C1C2CN(C1CN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C5=NC=CO5)CC6=CC=C(C=C6)C(=O)OIsomeric SMILES
SMILES: C1[C@H]2CN([C@@H]1CN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C5=NC=CO5)CC6=CC=C(C=C6)C(=O)OSynonyms(20)
Acebilustat943764-99-6CTX-4430EP-501J64RI4D29U4-[[(1S,4S)-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acidBenzoic acid, 4-(((1S,4S)-5-((4-(4-(2-oxazolyl)phenoxy)phenyl)methyl)-2,5-diazabicyclo(2.2.1)hept-2-yl)methyl)-acebilustatum4-(((1S,4S)-5-((4-(4-(1,3-oxazol-2-yl)phenoxy)phenyl)methyl)-2,5-diazabicyclo(2.2.1)heptan-2-yl)methyl)benzoic acidBenzoic acid, 4-[[(1S,4S)-5-[[4-[4-(2-oxazolyl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl]-RefChem:108741Acebilustat [INN]Acebilustat [WHO-DD]MFCD30496703Acebilustat(ZK322)
Data from PubChem (NCBI)
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