Caficrestat
2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid
Molecular Identity
Caficrestat
2-[5-oxo-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]acetic acid
PubChem CID: 56639723
2D Structure
Properties
C17H10F3N5O3S
Molecular Formula
421.40
Molecular Weight
g/mol
421.0456
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
137
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
11
H-Bond Acceptors
706
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=NC=CN=C4C(=N3)CC(=O)OIsomeric SMILES
SMILES: C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=NC=CN=C4C(=N3)CC(=O)OSynonyms(20)
Aldose reductase-IN-11355612-71-3CaficrestatAT-001E8I3O45DDUAT001(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid7,8-Dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)pyrazino(2,3-d)pyridazine-5-acetic acidPyrazino(2,3-d)pyridazine-5-acetic acid, 7,8-dihydro-8-oxo-7-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-(8-OXO-7-((5-(TRIFLUOROMETHYL)-1,3-BENZOTHIAZOL-2-YL)METHYL)-7,8-DIHYDROPYRAZINO(2,3-D)PYRIDAZIN-5-YL)ACETIC ACIDPyrazino[2,3-d]pyridazine-5-acetic acid, 7,8-dihydro-8-oxo-7-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-RefChem:1226692-(8-oxo-7-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)-7H,8H-pyrazino(2,3-d)pyridazin-5-yl)acetic acidCaficrestat [USAN]CAFICRESTAT [INN]
Data from PubChem (NCBI)
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