General Information of the Compound
| Compound ID |
CP0888251
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| Compound Name |
3-endo-(8-2-[cyclohexylmethyl-(S)-3,4-dihydroxybutyrylamino]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 |
NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)C[C@H](O)CO)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C27H41N3O4.C2HF3O2/c28-27(34)21-8-4-7-20(13-21)22-14-23-9-10-24(15-22)30(23)12-11-29(26(33)16-25(32)18-31)17-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h4,7-8,13,19,22-25,31-32H,1-3,5-6,9-12,14-18H2,(H2,28,34);(H,6,7)/t22-,23+,24-,25-;/m0./s1
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| InChIKey |
OEJBTAXXQNRGLW-DKVOZMMNSA-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