General Information of the Compound
| Compound ID |
CP0545613
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| Compound Name |
US9175000, 16
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| Structure |
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| Formula |
C39H45N3O4
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| Molecular Weight |
619.806
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1C(N[C@@H](C(N)=O)c1ccccc1)c1ccccc1)OC
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| InChI |
InChI=1S/C39H45N3O4/c1-44-29-16-15-27-21-30-37-17-18-39(45-2,36-38(37,31(27)34(29)46-36)19-20-42(30)23-24-13-14-24)28(22-37)32(25-9-5-3-6-10-25)41-33(35(40)43)26-11-7-4-8-12-26/h3-12,15-16,24,28,30,32-33,36,41H,13-14,17-23H2,1-2H3,(H2,40,43)/t28-,30-,32?,33-,36-,37-,38+,39-/m1/s1
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| InChIKey |
MGYBPVKOXFORNZ-KFGYFWJXSA-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