General Information of the Compound
| Compound ID |
CP0913928
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| Compound Name |
3-endo-(8-{2-[(2,6-difluorobenzyl)-((S)-2-hydroxypropionyl)amino]-ethyl}-8-aza-bicyclo[3.2.1]oct-3-yl)benzamide trifluoroacetate salt
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| Formula |
C28H32F5N3O5
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| Molecular Weight |
585.57
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| Canonical SMILES |
C[C@H](O)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C26H31F2N3O3.C2HF3O2/c1-16(32)26(34)30(15-22-23(27)6-3-7-24(22)28)10-11-31-20-8-9-21(31)14-19(13-20)17-4-2-5-18(12-17)25(29)33;3-2(4,5)1(6)7/h2-7,12,16,19-21,32H,8-11,13-15H2,1H3,(H2,29,33);(H,6,7)/t16-,19-,20+,21-;/m0./s1
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| InChIKey |
FPFLILDZSINTOA-FDNHNOFISA-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