General Information of the Compound
| Compound ID |
CP0871233
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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}malonamic acid
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| Formula |
C25H28F2N2O4
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| Molecular Weight |
458.505
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| Canonical SMILES |
O=C(O)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/C25H28F2N2O4/c26-22-5-2-6-23(27)21(22)15-28(24(31)14-25(32)33)9-10-29-18-7-8-19(29)12-17(11-18)16-3-1-4-20(30)13-16/h1-6,13,17-19,30H,7-12,14-15H2,(H,32,33)/t17-,18+,19-
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| InChIKey |
QHMDHPZCUBBADD-REPLKXPHSA-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