Etamicastat
4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
Molecular Identity
Etamicastat
4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
PubChem CID: 10450387
2D Structure
Properties
C14H15F2N3OS
Molecular Formula
311.35
Molecular Weight
g/mol
311.0904
Exact Mass
Da
1.2
XLogP
Drug-like (Lipinski: < 5)
82.6
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
448
Complexity
SMILES
Canonical SMILES
SMILES: C1C(COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNIsomeric SMILES
SMILES: C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNSynonyms(20)
Etamicastat760173-05-59X96V6DBU4DTXSID00226940BIA 5-4535-(2-Aminoethyl)-1-((3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-1,3-dihydro-2h-imidazole-2-thione5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thioneetamicastatumRefChem:137985DTXCID301494315-(2-aminoethyl)-1-((3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dihydro-1H-imidazole-2-thioneEtamicastat [INN]4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thioneUNII-9X96V6DBU4orb1709731
Data from PubChem (NCBI)
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