General Information of the Compound
| Compound ID |
CP0869184
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| Compound Name |
3-endo-(8-{2-[(2,6-difluoro-benzyl)-((R)-2,3-dihydroxypropionyl)-amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)benzamide trifluoroacetate salt
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| Formula |
C28H32F5N3O6
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| Molecular Weight |
601.569
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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](O)CO)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C26H31F2N3O4.C2HF3O2/c27-22-5-2-6-23(28)21(22)14-30(26(35)24(33)15-32)9-10-31-19-7-8-20(31)13-18(12-19)16-3-1-4-17(11-16)25(29)34;3-2(4,5)1(6)7/h1-6,11,18-20,24,32-33H,7-10,12-15H2,(H2,29,34);(H,6,7)/t18-,19+,20-,24-;/m1./s1
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| InChIKey |
XWEAOTYPNQQVDL-JXNOJSNNSA-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