General Information of the Compound
| Compound ID |
CP0401228
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| Compound Name |
2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis(4-nitrophenyl)guanidine
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| Structure |
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| Formula |
C24H17N11O5
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| Molecular Weight |
539.472
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| Canonical SMILES |
Cn1cc2c(n1)nc(N=C(Nc1ccc(cc1)[N+]([O-])=O)Nc1ccc(cc1)[N+]([O-])=O)n1nc(nc21)-c1ccco1
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| InChI |
InChI=1S/C24H17N11O5/c1-32-13-18-20(30-32)28-24(33-22(18)27-21(31-33)19-3-2-12-40-19)29-23(25-14-4-8-16(9-5-14)34(36)37)26-15-6-10-17(11-7-15)35(38)39/h2-13H,1H3,(H2,25,26,28,29,30)
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| InChIKey |
LYRLFABUAACRAW-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: PT01279, Adenosine receptor A3