General Information of the Compound
| Compound ID |
CP0396000
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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[3-(trifluoromethyl)phenyl]guanidine
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| Structure |
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| Formula |
C26H17F6N9O
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| Molecular Weight |
585.472
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| Canonical SMILES |
Cn1cc2c(n1)nc(N=C(Nc1cccc(c1)C(F)(F)F)Nc1cccc(c1)C(F)(F)F)n1nc(nc21)-c1ccco1
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| InChI |
InChI=1S/C26H17F6N9O/c1-40-13-18-20(38-40)36-24(41-22(18)35-21(39-41)19-9-4-10-42-19)37-23(33-16-7-2-5-14(11-16)25(27,28)29)34-17-8-3-6-15(12-17)26(30,31)32/h2-13H,1H3,(H2,33,34,36,37,38)
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| InChIKey |
BCDSKVUYBBUTTM-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