General Information of the Compound
| Compound ID |
CP0409362
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| Compound Name |
2-[4-(5-Amino-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-phenoxy]-N-(4-iodo-phenyl)-acetamide
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| Structure |
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| Formula |
C28H23IN8O2
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| Molecular Weight |
630.45
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| Canonical SMILES |
Nc1nc2n(CCc3ccccc3)ncc2c2nc(nn12)-c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1
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| InChI |
InChI=1S/C28H23IN8O2/c29-20-8-10-21(11-9-20)32-24(38)17-39-22-12-6-19(7-13-22)25-33-27-23-16-31-36(15-14-18-4-2-1-3-5-18)26(23)34-28(30)37(27)35-25/h1-13,16H,14-15,17H2,(H2,30,34)(H,32,38)
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| InChIKey |
XLBXRUMMNFWOOC-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