Tarloxotinib
[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
Molecular Identity
Tarloxotinib
[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
PubChem CID: 51038316
2D Structure
Properties
C24H24BrClN9O3+
Molecular Formula
601.90
Molecular Weight
g/mol
600.0874
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
143
TPSA
May have limited oral absorption
2
H-Bond Donors
8
H-Bond Acceptors
862
Complexity
SMILES
Canonical SMILES
SMILES: CN1C=NC(=C1C[N+](C)(C)CC=CC(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-]Isomeric SMILES
SMILES: CN1C=NC(=C1C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-]Synonyms(20)
TarloxotinibTarloxotinib cationTarloxotinib ion1636938-13-0H8768UL06VUNII-H8768UL06VTARLOXOTINIB [WHO-DD][(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium((2E)-3-((4-((3-bromo-4-chlorophenyl)amino)pyrido(3,4-d)pyrimidin-6-yl)carbamoyl)prop-2-en-1-yl)dimethyl((1-methyl-4-nitro-1H-imidazol-5-yl)methyl)azanium((E)-4-((4-(3-bromo-4-chloroanilino)pyrido(3,4-d)pyrimidin-6-yl)amino)-4-oxobut-2-enyl)-dimethyl-((3-methyl-5-nitroimidazol-4-yl)methyl)azanium[(2E)-3-({4-[(3-bromo-4-chlorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}carbamoyl)prop-2-en-1-yl]dimethyl[(1-methyl-4-nitro-1H-imidazol-5-yl)methyl]azaniumRefChem:187458GTPL9409CHEMBL4297661SCHEMBL19733352
Data from PubChem (NCBI)
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