Taragarestrant
(E)-3-[3,5-dichloro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
Molecular Identity
Taragarestrant
(E)-3-[3,5-dichloro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
PubChem CID: 130330722
2D Structure
Properties
C25H25Cl2FN2O2
Molecular Formula
475.40
Molecular Weight
g/mol
474.1277
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
56.3
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
708
Complexity
SMILES
Canonical SMILES
SMILES: CC1CC2=C(C(N1CC(C)(C)F)C3=C(C=C(C=C3Cl)C=CC(=O)O)Cl)NC4=CC=CC=C24Isomeric SMILES
SMILES: C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3Cl)/C=C/C(=O)O)Cl)NC4=CC=CC=C24Synonyms(20)
TaragarestrantKD4HIM135V2118899-51-5D0502D-05022-Propenoic acid, 3-(3,5-dichloro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-2,3,4,9-tetrahydro-3-methyl-1H-pyrido(3,4-b)indol-1-yl)phenyl)-, (2E)-D 0502(2E)-3-(3,5-Dichloro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1hpyrido(3,4-b)indol-1-yl)phenyl)prop-2-enoic acid(2E)-3-{3,5-dichloro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1Hpyrido[3,4-b]indol-1-yl]phenyl}prop-2-enoic acidRefChem:1099397SERD D-0502Selective Estrogen Receptor Downregulator D-0502Taragarestrant [INN]D 0502 [WHO-DD]UNII-KD4HIM135V
Data from PubChem (NCBI)
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