General Information of the Compound
| Compound ID |
CP0445370
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| Compound Name |
4-[[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]carbamoylamino]-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
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| Structure |
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| Formula |
C26H28N10O4
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| Molecular Weight |
544.576
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| Canonical SMILES |
COc1ccc(CNC(=O)N2CCC(CC2)NC(=O)Nc2nc3nn(C)cc3c3nc(nn23)-c2ccco2)cc1
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| InChI |
InChI=1S/C26H28N10O4/c1-34-15-19-21(32-34)30-24(36-23(19)29-22(33-36)20-4-3-13-40-20)31-25(37)28-17-9-11-35(12-10-17)26(38)27-14-16-5-7-18(39-2)8-6-16/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,27,38)(H2,28,30,31,32,37)
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| InChIKey |
KLHSAPDOXFVSLI-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