General Information of the Compound
| Compound ID |
CP0401229
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| Compound Name |
1,2-dicyclohexyl-3-[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]guanidine
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| Structure |
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| Formula |
C24H31N9O
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| Molecular Weight |
461.574
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| Canonical SMILES |
Cn1cc2c(n1)nc(N=C(NC1CCCCC1)NC1CCCCC1)n1nc(nc21)-c1ccco1
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| InChI |
InChI=1S/C24H31N9O/c1-32-15-18-20(30-32)28-24(33-22(18)27-21(31-33)19-13-8-14-34-19)29-23(25-16-9-4-2-5-10-16)26-17-11-6-3-7-12-17/h8,13-17H,2-7,9-12H2,1H3,(H2,25,26,28,29,30)
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| InChIKey |
UYTNLPDRDXQUQA-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