General Information of the Compound
Compound ID
CP0471491
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
Formula
C20H24ClFN4O9P2
Molecular Weight
580.83
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
Physicochemical Property
logP
2.3533
Rotatable Bonds
9
Heavy Atom Count
37
Polar Areas
196.49
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
10
Complexity
37

"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).

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PubChem ID
CID: 130423739
ChEMBL ID
CHEMBL4761506
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03381, 5'-nucleotidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000562 My-La CD8+ Homo sapiens (Human)  1
1
IC50 = 0.01 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 0.115 nM
   TI
   LI
   LO
   TS
Protein ID: PT05905, 5'-nucleotidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000562 My-La CD8+ Homo sapiens (Human)  1
1
IC50 = 0.83 nM
   TI
   LI
   LO
   TS
Protein ID: PT04018, Ectonucleoside triphosphate diphosphohydrolase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10 nM
   TI
   LI
   LO
   TS
Protein ID: PT02638, Ectonucleoside triphosphate diphosphohydrolase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10 nM
   TI
   LI
   LO
   TS
Protein ID: PT04017, Ectonucleoside triphosphate diphosphohydrolase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10 nM
   TI
   LI
   LO
   TS