General Information of the Compound
| Compound ID |
CP0430087
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| Compound Name |
1-[9-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-methylamino-9H-purin-2-yl]-1H-pyrazole-4-carboxylic acid 4-chloro-benzylamide
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| Structure |
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| Formula |
C22H23ClN8O5
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| Molecular Weight |
514.93
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| Canonical SMILES |
CNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(cn1)C(=O)NCc1ccc(Cl)cc1
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| InChI |
InChI=1S/C22H23ClN8O5/c1-24-18-15-19(30(10-26-15)21-17(34)16(33)14(9-32)36-21)29-22(28-18)31-8-12(7-27-31)20(35)25-6-11-2-4-13(23)5-3-11/h2-5,7-8,10,14,16-17,21,32-34H,6,9H2,1H3,(H,25,35)(H,24,28,29)/t14-,16-,17-,21?/m1/s1
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| InChIKey |
NVYOVCWFMVMAKW-BROWDQIMSA-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