General Information of the Compound
| Compound ID |
CP0867057
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| Compound Name |
N-(2,6-difluorobenzyl)-N-{2-[3-endo-(3-hydroxyphenyl)-8-aza-bicyclo[3.2.1]oct-8-yl]ethyl}-3-methylbutyramide
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| Formula |
C27H34F2N2O2
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| Molecular Weight |
456.577
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| Canonical SMILES |
CC(C)CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(O)c1)C2)Cc1c(F)cccc1F
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| InChI |
InChI=1S/C27H34F2N2O2/c1-18(2)13-27(33)30(17-24-25(28)7-4-8-26(24)29)11-12-31-21-9-10-22(31)15-20(14-21)19-5-3-6-23(32)16-19/h3-8,16,18,20-22,32H,9-15,17H2,1-2H3/t20-,21+,22-
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| InChIKey |
OHRHNWLZCCCOQR-KOUNCHBCSA-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: PT01188, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor