General Information of the Compound
| Compound ID |
CP0399593
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| Compound Name |
6-[3-[[[2-chloro-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-6-yl]amino]methyl]phenyl]hex-5-ynoic acid
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| Structure |
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| Formula |
C26H27ClN6O5
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| Molecular Weight |
538.992
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(c3)C#CCCCC(O)=O)nc(Cl)nc12
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| InChI |
InChI=1S/C26H27ClN6O5/c1-28-24(38)26-11-16(26)19(20(36)21(26)37)33-13-30-18-22(31-25(27)32-23(18)33)29-12-15-8-5-7-14(10-15)6-3-2-4-9-17(34)35/h5,7-8,10,13,16,19-21,36-37H,2,4,9,11-12H2,1H3,(H,28,38)(H,34,35)(H,29,31,32)/t16-,19-,20+,21+,26+/m1/s1
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| InChIKey |
HQMYBQYXNBGGQE-LXILBCFHSA-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: PT05020, Adenosine receptor A1
Protein ID: PT05025, Adenosine receptor A3
Protein ID: PT01279, Adenosine receptor A3