Neladenoson Bialanate
2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
Molecular Identity
Neladenoson Bialanate
2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
PubChem CID: 56848985
2D Structure
Properties
C35H34ClN7O4S2
Molecular Formula
716.30
Molecular Weight
g/mol
715.1802
Exact Mass
Da
5.7
XLogP
Above Lipinski threshold
221
TPSA
May have limited oral absorption
2
H-Bond Donors
12
H-Bond Acceptors
1190
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(=O)NC(C)C(=O)OCCOC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N5CCCC5)C#N)NIsomeric SMILES
SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)OCCOC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N5CCCC5)C#N)NSynonyms(20)
Neladenoson bialanateNeladenoson dalanate1239309-58-0bialanate de neladenosonbialanato de neladenosonIV690462VZBAY1067197BAY-1067197BAY10-67197BAY-10-671972-(4-(2-(((2-(4-Chlorophenyl)-1,3-thiazol-4-yl)methyl)sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl)phenoxy)ethyl L-alanyl-L-alaninateL-Alanine, L-alanyl-, 2-(4-(2-(((2-(4-chlorophenyl)-4-thiazolyl)methyl)thio)-3,5-dicyano-6-(1-pyrrolidinyl)-4-pyridinyl)phenoxy)ethyl esterneladenosoni bialanasRefChem:1650132-(4-(2-(((2-(4-chlorophenyl)-1,3-thiazol-4-yl)methyl)sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl)phenoxy)ethyl (2S)-2-((2S)-2-aminopropanamido)propanoate
Data from PubChem (NCBI)
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