General Information of the Compound
| Compound ID |
CP0425916
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-[2-(4-acetylphenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C24H24N6O4
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| Molecular Weight |
460.494
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(cc1)C(C)=O
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| InChI |
InChI=1S/C24H24N6O4/c1-12(31)14-7-4-13(5-8-14)6-9-16-28-21(25-2)17-22(29-16)30(11-27-17)18-15-10-24(15,23(34)26-3)20(33)19(18)32/h4-5,7-8,11,15,18-20,32-33H,10H2,1-3H3,(H,26,34)(H,25,28,29)/t15-,18-,19+,20+,24+/m1/s1
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| InChIKey |
MIYHGQBBSMQHBA-RCGKAVQVSA-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