General Information of the Compound
| Compound ID |
CP0440625
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| Compound Name |
1-(4-fluorophenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
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| Structure |
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| Formula |
C21H14F4N8O
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| Molecular Weight |
470.39
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| Canonical SMILES |
Cn1cc2c(n1)nc(NC(=O)Nc1ccc(F)cc1)n1nc(nc21)-c1ccc(cc1)C(F)(F)F
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| InChI |
InChI=1S/C21H14F4N8O/c1-32-10-15-17(30-32)28-19(29-20(34)26-14-8-6-13(22)7-9-14)33-18(15)27-16(31-33)11-2-4-12(5-3-11)21(23,24)25/h2-10H,1H3,(H2,26,28,29,30,34)
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| InChIKey |
IFGNHXBTZHXCAD-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