General Information of the Compound
| Compound ID |
CP0423201
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-pyren-1-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C38H29ClN6O3
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| Molecular Weight |
653.142
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc2ccc3cccc4ccc1c2c34
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| InChI |
InChI=1S/C38H29ClN6O3/c1-40-37(48)38-17-27(38)32(33(46)34(38)47)45-19-42-31-35(41-18-20-4-2-7-25(39)16-20)43-28(44-36(31)45)15-13-21-8-9-24-11-10-22-5-3-6-23-12-14-26(21)30(24)29(22)23/h2-12,14,16,19,27,32-34,46-47H,17-18H2,1H3,(H,40,48)(H,41,43,44)/t27-,32-,33+,34+,38+/m1/s1
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| InChIKey |
VNRPOGNOYODSAV-DIRPZVPLSA-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: PT05025, Adenosine receptor A3
Protein ID: PT01279, Adenosine receptor A3