General Information of the Compound
| Compound ID |
CP0371802
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| Compound Name |
(1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-4-(2-(6-(4-(2-bromoacetyl)phenyl)-1H-1,2,3-triazol-4-yl)hex-1-ynyl)-9H-purin-9-yl)-2',3'-dihydroxybicyclo[3.1.0]hexane-1'-carboxylic acid N-methylamide
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| Structure |
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| Formula |
C36H35BrClN9O4
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| Molecular Weight |
773.092
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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#CCCCCc1cn(nn1)C(Br)C(=O)c1ccccc1
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| InChI |
InChI=1S/C36H35BrClN9O4/c1-39-35(51)36-17-25(36)28(30(49)31(36)50)46-20-41-27-33(40-18-21-10-9-13-23(38)16-21)42-26(43-34(27)46)15-8-3-2-7-14-24-19-47(45-44-24)32(37)29(48)22-11-5-4-6-12-22/h4-6,9-13,16,19-20,25,28,30-32,49-50H,2-3,7,14,17-18H2,1H3,(H,39,51)(H,40,42,43)/t25-,28-,30+,31+,32?,36+/m1/s1
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| InChIKey |
SJKQMHPNHNRFGL-IXWQHHIZSA-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: PT01279, Adenosine receptor A3