General Information of the Compound
| Compound ID |
CP0413306
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C34H29ClN6O3
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| Molecular Weight |
605.098
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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#Cc1ccc(cc1)-c1ccccc1
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| InChI |
InChI=1S/C34H29ClN6O3/c1-36-33(44)34-17-25(34)28(29(42)30(34)43)41-19-38-27-31(37-18-21-6-5-9-24(35)16-21)39-26(40-32(27)41)15-12-20-10-13-23(14-11-20)22-7-3-2-4-8-22/h2-11,13-14,16,19,25,28-30,42-43H,17-18H2,1H3,(H,36,44)(H,37,39,40)/t25-,28-,29+,30+,34+/m1/s1
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| InChIKey |
XMUDTSDEEPCGFL-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3