Selatogrel
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
Molecular Identity
Selatogrel
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
PubChem CID: 59534142
2D Structure
Properties
C28H39N6O8P
Molecular Formula
618.60
Molecular Weight
g/mol
618.2567
Exact Mass
Da
0.6
XLogP
Drug-like (Lipinski: < 5)
175
TPSA
May have limited oral absorption
3
H-Bond Donors
11
H-Bond Acceptors
986
Complexity
SMILES
Canonical SMILES
SMILES: CCCCOC(=O)N1CCN(CC1)C(=O)C(CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CCC(C4)OCIsomeric SMILES
SMILES: CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CC[C@@H](C4)OCSynonyms(20)
Selatogrel1159500-34-1ACT-2464756DPK7O4PR7[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid1-Piperazinecarboxylic acid, 4-((2R)-2-(((6-((3S)-3-methoxy-1-pyrrolidinyl)-2-phenyl-4-pyrimidinyl)carbonyl)amino)-1-oxo-3-phosphonopropyl)-, 1-butyl ester4-((R)-2-((6-((S)-3-Methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic acid butyl ester((2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-((6-((3S)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-oxopropyl)phosphonic acidselatogrelum1-Piperazinecarboxylic acid, 4-[(2R)-2-[[[6-[(3S)-3-methoxy-1-pyrrolidinyl]-2-phenyl-4-pyrimidinyl]carbonyl]amino]-1-oxo-3-phosphonopropyl]-, 1-butyl esterRefChem:182265((2R)-3-(4-(butoxycarbonyl)piperazin-1-yl)-2-((6-((3S)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidin-4-yl)formamido)-3-oxopropyl)phosphonic acid((R)-3-(4-(butoxycarbonyl)piperazin-1-yl)-2-(6-((S)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-3-oxopropyl)phosphonic acidSelatogrel [INN]UNII-6DPK7O4PR7
Data from PubChem (NCBI)
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