General Information of the Compound
| Compound ID |
CP0401227
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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-methylphenyl)guanidine
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| Structure |
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| Formula |
C26H23N9O
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| Molecular Weight |
477.532
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| Canonical SMILES |
Cc1ccc(NC(Nc2ccc(C)cc2)=Nc2nc3nn(C)cc3c3nc(nn23)-c2ccco2)cc1
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| InChI |
InChI=1S/C26H23N9O/c1-16-6-10-18(11-7-16)27-25(28-19-12-8-17(2)9-13-19)31-26-30-22-20(15-34(3)32-22)24-29-23(33-35(24)26)21-5-4-14-36-21/h4-15H,1-3H3,(H2,27,28,30,31,32)
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| InChIKey |
JEULBSUFEVRVSE-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