General Information of the Compound
| Compound ID |
CP0485486
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| Compound Name |
2-Hydroxymethyl-5-[6-(3-iodo-benzylamino)-2-(4-isoquinolin-1-yl-pyrazol-1-yl)-purin-9-yl]-tetrahydro-furan-3,4-diol
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| Structure |
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| Formula |
C29H25IN8O4
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| Molecular Weight |
676.475
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| Canonical SMILES |
OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)-n1cc(cn1)-c1nccc2ccccc12
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| InChI |
InChI=1S/C29H25IN8O4/c30-19-6-3-4-16(10-19)11-32-26-23-27(37(15-33-23)28-25(41)24(40)21(14-39)42-28)36-29(35-26)38-13-18(12-34-38)22-20-7-2-1-5-17(20)8-9-31-22/h1-10,12-13,15,21,24-25,28,39-41H,11,14H2,(H,32,35,36)/t21-,24-,25-,28?/m1/s1
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| InChIKey |
FIQBKQNBKDSJOA-PSNVSEBLSA-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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Map of Molecular Bioactivity Related to the Compound
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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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3