General Information of the Compound
| Compound ID |
CP0424126
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(4,5-difluoro-2-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C19H18ClF2N5O3
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| Molecular Weight |
437.834
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| Canonical SMILES |
COc1cc(F)c(F)cc1CNc1nc(Cl)nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C19H18ClF2N5O3/c1-30-12-4-11(22)10(21)2-7(12)5-23-17-13-18(26-19(20)25-17)27(6-24-13)14-8-3-9(8)15(28)16(14)29/h2,4,6,8-9,14-16,28-29H,3,5H2,1H3,(H,23,25,26)/t8-,9+,14+,15+,16-/m0/s1
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| InChIKey |
RWYGLZYBRQKSMG-HDUOCVEJSA-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