General Information of the Compound
| Compound ID |
CP0458879
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| Compound Name |
N-(4-amino-2-methylquinolin-6-yl)-2-[[4-[[4-[[4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methylamino]butylamino]methyl]phenoxy]methyl]benzamide
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| Structure |
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| Formula |
C54H54N8O4
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| Molecular Weight |
879.078
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| Canonical SMILES |
Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
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| InChI |
InChI=1S/C54H54N8O4/c1-35-27-49(55)47-29-41(17-23-51(47)59-35)61-53(63)45-11-5-3-9-39(45)33-65-43-19-13-37(14-20-43)31-57-25-7-8-26-58-32-38-15-21-44(22-16-38)66-34-40-10-4-6-12-46(40)54(64)62-42-18-24-52-48(30-42)50(56)28-36(2)60-52/h3-6,9-24,27-30,57-58H,7-8,25-26,31-34H2,1-2H3,(H2,55,59)(H2,56,60)(H,61,63)(H,62,64)
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| InChIKey |
KCIAJHGLCXSCPG-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor