General Information of the Compound
| Compound ID |
CP0372810
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| Compound Name |
(1'R,2'R,3'S,4'R,5'S)-4'-[2-Chloro-6-(2,5-dimethoxybenzylamino)-purine]-2',3'-O-dihydroxybicyclo-[3.1.0]hexane
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| Structure |
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| Formula |
C20H22ClN5O4
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| Molecular Weight |
431.88
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| Canonical SMILES |
COc1ccc(OC)c(CNc2nc(Cl)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c1
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| InChI |
InChI=1S/C20H22ClN5O4/c1-29-10-3-4-13(30-2)9(5-10)7-22-18-14-19(25-20(21)24-18)26(8-23-14)15-11-6-12(11)16(27)17(15)28/h3-5,8,11-12,15-17,27-28H,6-7H2,1-2H3,(H,22,24,25)/t11-,12+,15+,16+,17-/m0/s1
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| InChIKey |
YQPCMZCRQXUVAU-GHVWTTSJSA-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3