General Information of the Compound
| Compound ID |
CP0458052
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[6-[[3-[6-(2-acetamidoethylamino)-6-oxohex-1-ynyl]phenyl]methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C30H35ClN8O5
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| Molecular Weight |
623.114
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(c3)C#CCCCC(=O)NCCNC(C)=O)nc(Cl)nc12
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| InChI |
InChI=1S/C30H35ClN8O5/c1-17(40)33-11-12-34-21(41)10-5-3-4-7-18-8-6-9-19(13-18)15-35-26-22-27(38-29(31)37-26)39(16-36-22)23-20-14-30(20,28(44)32-2)25(43)24(23)42/h6,8-9,13,16,20,23-25,42-43H,3,5,10-12,14-15H2,1-2H3,(H,32,44)(H,33,40)(H,34,41)(H,35,37,38)/t20-,23-,24+,25+,30+/m1/s1
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| InChIKey |
WKBUSKLONVNTOQ-PXZSTNMRSA-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: PT05020, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3