General Information of the Compound
| Compound ID |
CP0867052
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| Compound Name |
3-endo-(8-{2-[(2,6-difluorobenzyl)-(trans-4-hydroxy-cyclohexanecarbonyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)benzamide trifluoroacetate salt
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| Formula |
C32H38F5N3O5
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| Molecular Weight |
639.662
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| Canonical SMILES |
NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(Cc2c(F)cccc2F)C(=O)[C@H]2CC[C@H](O)CC2)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C30H37F2N3O3.C2HF3O2/c31-27-5-2-6-28(32)26(27)18-34(30(38)19-7-11-25(36)12-8-19)13-14-35-23-9-10-24(35)17-22(16-23)20-3-1-4-21(15-20)29(33)37;3-2(4,5)1(6)7/h1-6,15,19,22-25,36H,7-14,16-18H2,(H2,33,37);(H,6,7)/t19-,22-,23+,24-,25-;
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| InChIKey |
DPTNDDTYMABXOA-CUFIFFHJSA-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