General Information of the Compound
Compound ID |
CP0471491
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Compound Name |
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
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Structure |
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Formula |
C20H24ClFN4O9P2
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Molecular Weight |
580.83
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Canonical SMILES |
C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
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InChI |
InChI=1S/C20H24ClFN4O9P2/c1-10(11-2-4-12(22)5-3-11)24-14-6-16(21)25-19-13(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
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InChIKey |
ZOJVDXWVVGFWSE-KCVUFLITSA-N
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Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03381, 5'-nucleotidase
Protein ID: PT05905, 5'-nucleotidase
Protein ID: PT04018, Ectonucleoside triphosphate diphosphohydrolase 2
Protein ID: PT02638, Ectonucleoside triphosphate diphosphohydrolase 3
Protein ID: PT04017, Ectonucleoside triphosphate diphosphohydrolase 8