General Information of the Compound
| Compound ID |
CP0400044
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| Compound Name |
N-benzoyl-N-[4-(4-methoxyphenyl)-11-methyl-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 |
C28H21N7O3
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| Molecular Weight |
503.522
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| Canonical SMILES |
COc1ccc(cc1)-c1nc2c3cn(C)nc3nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n2n1
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| InChI |
InChI=1S/C28H21N7O3/c1-33-17-22-24(31-33)30-28(35-25(22)29-23(32-35)18-13-15-21(38-2)16-14-18)34(26(36)19-9-5-3-6-10-19)27(37)20-11-7-4-8-12-20/h3-17H,1-2H3
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| InChIKey |
BHIAMMOJJASTFP-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