Quemliclustat
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
Molecular Identity
Quemliclustat
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID: 130205852
2D Structure
Properties
C20H24ClFN4O9P2
Molecular Formula
580.80
Molecular Weight
g/mol
580.0691
Exact Mass
Da
-0.7
XLogP
Drug-like (Lipinski: < 5)
196
TPSA
May have limited oral absorption
6
H-Bond Donors
13
H-Bond Acceptors
893
Complexity
SMILES
Canonical SMILES
SMILES: CC(C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O)ClIsomeric SMILES
SMILES: C[C@@H](C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)ClSynonyms(20)
AB-680Quemliclustat2105904-82-1AB680J6K8WSV73A[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid(((2R,3S,4R,5R)-5-(6-chloro-4-(((1S)-1-(2-fluorophenyl)ethyl)amino)pyrazolo(3,4-b)pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl)methylphosphonic acidRefChem:178058CD73 Inhibitor AB680AB 680Quemliclustat [USAN]UNII-J6K8WSV73ACHEMBL4471306WHO 11621(((((2R,3S,4R,5R)-5-(6-chloro-4-(((S)-1-(2-fluorophenyl)ethyl)amino)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)methyl)phosphonic acid
Data from PubChem (NCBI)
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