General Information of the Compound
| Compound ID |
CP0452425
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| Compound Name |
N-[4-(4-chlorophenyl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide
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| Structure |
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| Formula |
C27H20ClN7O
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| Molecular Weight |
493.958
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| Canonical SMILES |
Clc1ccc(cc1)-c1nc2c3cn(CCc4ccccc4)nc3nc(NC(=O)c3ccccc3)n2n1
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| InChI |
InChI=1S/C27H20ClN7O/c28-21-13-11-19(12-14-21)23-29-25-22-17-34(16-15-18-7-3-1-4-8-18)32-24(22)30-27(35(25)33-23)31-26(36)20-9-5-2-6-10-20/h1-14,17H,15-16H2,(H,30,31,32,36)
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| InChIKey |
ZLWUFRPZUYGAQL-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