General Information of the Compound
| Compound ID |
CP0371792
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| Compound Name |
(1S,2R,3S,4R,5S)-4'-(6-(3-Chlorobenzylamino)-2-(6-(1-(4-amino-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 |
C34H35ClN10O3
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| Molecular Weight |
667.174
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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)-c1ccc(N)cc1
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| InChI |
InChI=1S/C34H35ClN10O3/c1-37-33(48)34-16-25(34)28(29(46)30(34)47)44-19-39-27-31(38-17-20-7-6-8-21(35)15-20)40-26(41-32(27)44)10-5-3-2-4-9-23-18-45(43-42-23)24-13-11-22(36)12-14-24/h6-8,11-15,18-19,25,28-30,46-47H,2-4,9,16-17,36H2,1H3,(H,37,48)(H,38,40,41)/t25-,28-,29+,30+,34+/m1/s1
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| InChIKey |
DJFFHKZRCZFCLV-HDFRBTCWSA-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