General Information of the Compound
| Compound ID |
CP0466707
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| Compound Name |
US8846929, 120
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| Formula |
C31H39N5O3
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| Molecular Weight |
529.685
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| Canonical SMILES |
COc1ccc(NC(=O)c2nc3ccccc3n(c2=O)[C@]2(C)C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)cn1
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| InChI |
InChI=1S/C31H39N5O3/c1-31(18-23-15-16-24(19-31)35(23)22-10-6-4-3-5-7-11-22)36-26-13-9-8-12-25(26)34-28(30(36)38)29(37)33-21-14-17-27(39-2)32-20-21/h8-9,12-14,17,20,22-24H,3-7,10-11,15-16,18-19H2,1-2H3,(H,33,37)/t23-,24+,31+
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| InChIKey |
KYASHZYLJWGTDL-NGBRXVAQSA-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