General Information of the Compound
| Compound ID |
CP0863580
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| Compound Name |
3-endo-(8-{2-[((S)-2,3-dihydroxypropionyl)-(4-methyl-cyclohexyl-methyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C29H42F3N3O6
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| Molecular Weight |
585.664
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| Canonical SMILES |
CC1CCC(CN(CCN2[C@@H]3CC[C@H]2C[C@@H](c2cccc(C(N)=O)c2)C3)C(=O)[C@@H](O)CO)CC1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C27H41N3O4.C2HF3O2/c1-18-5-7-19(8-6-18)16-29(27(34)25(32)17-31)11-12-30-23-9-10-24(30)15-22(14-23)20-3-2-4-21(13-20)26(28)33;3-2(4,5)1(6)7/h2-4,13,18-19,22-25,31-32H,5-12,14-17H2,1H3,(H2,28,33);(H,6,7)/t18?,19?,22-,23+,24-,25-;/m0./s1
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| InChIKey |
BVFGJTQPZMFULL-HDAOWHAMSA-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