General Information of the Compound
| Compound ID |
CP0376938
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| Compound Name |
(1R,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-9H-purin-9-yl)bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C18H18ClN5O2
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| Molecular Weight |
371.828
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| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)ncnc12
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| InChI |
InChI=1S/C18H18ClN5O2/c19-10-3-1-2-9(4-10)6-20-17-13-18(22-7-21-17)24(8-23-13)14-11-5-12(11)15(25)16(14)26/h1-4,7-8,11-12,14-16,25-26H,5-6H2,(H,20,21,22)/t11-,12+,14+,15+,16-/m0/s1
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| InChIKey |
LMYUTZPVPBXDQP-USNPWTNRSA-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
Protein ID: PT01827, Adenosine receptor A3