General Information of the Compound
| Compound ID |
CP0400007
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| Compound Name |
N-[4-phenyl-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 |
C27H21N7O
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| Molecular Weight |
459.513
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| Canonical SMILES |
O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(nn12)-c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C27H21N7O/c35-26(21-14-8-3-9-15-21)30-27-29-24-22(18-33(31-24)17-16-19-10-4-1-5-11-19)25-28-23(32-34(25)27)20-12-6-2-7-13-20/h1-15,18H,16-17H2,(H,29,30,31,35)
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| InChIKey |
VSWCOBIDKGRDKM-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