General Information of the Compound
| Compound ID |
CP0429029
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| Compound Name |
1-(4-Dimethylamino-phenyl)-3-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-urea
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| Structure |
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| Formula |
C24H31N9O3
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| Molecular Weight |
493.572
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(NC(=O)Nc2ccc(cc2)N(C)C)nn1C
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| InChI |
InChI=1S/C24H31N9O3/c1-6-12-32-21-19(22(34)33(13-7-2)24(32)36)27-20(28-21)17-14-18(29-31(17)5)26-23(35)25-15-8-10-16(11-9-15)30(3)4/h8-11,14H,6-7,12-13H2,1-5H3,(H,27,28)(H2,25,26,29,35)
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| InChIKey |
LWLVHXWRMBQCPI-UHFFFAOYSA-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