General Information of the Compound
| Compound ID |
CP0455654
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| Compound Name |
(2S,3S,4R,5R)-5-[2-chloro-6-(2-methyl-benzylamino)-purin-9-yl]-3,4-dihydroxy-tetrahydro-thiophene-2-carboxylic acid cyclopropylamide
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| Structure |
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| Formula |
C21H23ClN6O3S
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| Molecular Weight |
474.974
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| Canonical SMILES |
Cc1ccccc1CNc1nc(Cl)nc2n(cnc12)[C@@H]1S[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1
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| InChI |
InChI=1S/C21H23ClN6O3S/c1-10-4-2-3-5-11(10)8-23-17-13-18(27-21(22)26-17)28(9-24-13)20-15(30)14(29)16(32-20)19(31)25-12-6-7-12/h2-5,9,12,14-16,20,29-30H,6-8H2,1H3,(H,25,31)(H,23,26,27)/t14-,15+,16-,20+/m0/s1
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| InChIKey |
AZMGORPHNMBVBU-KSVNGYGVSA-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