General Information of the Compound
| Compound ID |
CP0466574
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| Compound Name |
US8846929, 129
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| Formula |
C27H36N4O5
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| Molecular Weight |
496.608
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| Canonical SMILES |
OCC(NC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O)C(O)=O
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| InChI |
InChI=1S/C27H36N4O5/c32-16-22(27(35)36)29-25(33)24-26(34)31(23-11-7-6-10-21(23)28-24)20-14-18-12-13-19(15-20)30(18)17-8-4-2-1-3-5-9-17/h6-7,10-11,17-20,22,32H,1-5,8-9,12-16H2,(H,29,33)(H,35,36)/t18-,19+,20+,22?
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| InChIKey |
QKTCHVYOFICJPJ-PFBLSGGESA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor