General Information of the Compound
| Compound ID |
CP0435267
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| Compound Name |
ethyl 1-[6-(cyclohexylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
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| Structure |
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| Formula |
C22H29N7O6
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| Molecular Weight |
487.517
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| Canonical SMILES |
CCOC(=O)c1cnn(c1)-c1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C22H29N7O6/c1-2-34-21(33)12-8-24-29(9-12)22-26-18(25-13-6-4-3-5-7-13)15-19(27-22)28(11-23-15)20-17(32)16(31)14(10-30)35-20/h8-9,11,13-14,16-17,20,30-32H,2-7,10H2,1H3,(H,25,26,27)/t14-,16-,17-,20-/m1/s1
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| InChIKey |
AFCSGZQBWPLSJY-WVSUBDOOSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3