General Information of the Compound
| Compound ID |
CP0871119
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| Compound Name |
3-endo-(8-{2-[benzyl-((R)-3-hydroxy-2-(S)-hydroxybutyryl)amino]-ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C29H36F3N3O6
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| Molecular Weight |
579.616
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| Canonical SMILES |
C[C@@H](O)[C@H](O)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C27H35N3O4.C2HF3O2/c1-18(31)25(32)27(34)29(17-19-6-3-2-4-7-19)12-13-30-23-10-11-24(30)16-22(15-23)20-8-5-9-21(14-20)26(28)33;3-2(4,5)1(6)7/h2-9,14,18,22-25,31-32H,10-13,15-17H2,1H3,(H2,28,33);(H,6,7)/t18-,22-,23+,24-,25+;/m1./s1
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| InChIKey |
GAAAOIOIEKWEMQ-BQBPGYJASA-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