General Information of the Compound
| Compound ID |
CP0470952
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| Compound Name |
US8846929, 216
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| Formula |
C31H43N5O3
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| Molecular Weight |
533.717
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| Canonical SMILES |
OC(=O)CN1CC2CN(CC2C1)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O
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| InChI |
InChI=1S/C31H43N5O3/c37-29(38)20-33-16-21-18-34(19-22(21)17-33)30-31(39)36(28-11-7-6-10-27(28)32-30)26-14-24-12-13-25(15-26)35(24)23-8-4-2-1-3-5-9-23/h6-7,10-11,21-26H,1-5,8-9,12-20H2,(H,37,38)/t21?,22?,24-,25+,26+
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| InChIKey |
ZBNOQOPCZCTTRY-QAZHLGDFSA-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