General Information of the Compound
| Compound ID |
CP0436091
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| Compound Name |
1-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-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]urea
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| Structure |
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| Formula |
C25H24N10O2
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| Molecular Weight |
496.535
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| Canonical SMILES |
Cn1cc2c(n1)nc(NC(=O)NC1CCN(Cc3ccc(cc3)C#N)CC1)n1nc(nc21)-c1ccco1
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| InChI |
InChI=1S/C25H24N10O2/c1-33-15-19-21(31-33)29-24(35-23(19)28-22(32-35)20-3-2-12-37-20)30-25(36)27-18-8-10-34(11-9-18)14-17-6-4-16(13-26)5-7-17/h2-7,12,15,18H,8-11,14H2,1H3,(H2,27,29,30,31,36)
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| InChIKey |
WLJHLZNFHMEDTP-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