General Information of the Compound
| Compound ID |
CP0380221
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| Compound Name |
(S)-N-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-2-phenyl-propionamide
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| Structure |
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| Formula |
C24H29N7O3
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| Molecular Weight |
463.542
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)[C@@H](C)c2ccccc2)nn1C
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| InChI |
InChI=1S/C24H29N7O3/c1-5-12-30-21-19(23(33)31(13-6-2)24(30)34)26-20(27-21)17-14-18(28-29(17)4)25-22(32)15(3)16-10-8-7-9-11-16/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,26,27)(H,25,28,32)/t15-/m0/s1
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| InChIKey |
KRUNMPJEYMUFHP-HNNXBMFYSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3