General Information of the Compound
| Compound ID |
CP0519022
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| Compound Name |
US9175000, 12
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| Structure |
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| Formula |
C33H40N2O5
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| Molecular Weight |
544.692
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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(NCC(O)=O)c1ccccc1)OC
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| InChI |
InChI=1S/C33H40N2O5/c1-38-24-11-10-22-16-25-31-12-13-33(39-2,23(17-31)28(34-18-26(36)37)21-6-4-3-5-7-21)30-32(31,27(22)29(24)40-30)14-15-35(25)19-20-8-9-20/h3-7,10-11,20,23,25,28,30,34H,8-9,12-19H2,1-2H3,(H,36,37)/t23-,25-,28?,30-,31-,32+,33-/m1/s1
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| InChIKey |
BPMRCXPJKCCXTE-XSDZCYKQSA-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