General Information of the Compound
| Compound ID |
CP0915650
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| Compound Name |
3-endo-(8-{2-[(2,6-difluorobenzyl)-((S)-2-hydroxy-3-phenylpropionyl)-amino]ethyl}-8-aza-bicyclo[3.2.1]oct-3-yl)benzamide trifluoroacetate salt
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| Formula |
C34H36F5N3O5
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| Molecular Weight |
661.668
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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)Cc2ccccc2)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C32H35F2N3O3.C2HF3O2/c33-28-10-5-11-29(34)27(28)20-36(32(40)30(38)16-21-6-2-1-3-7-21)14-15-37-25-12-13-26(37)19-24(18-25)22-8-4-9-23(17-22)31(35)39;3-2(4,5)1(6)7/h1-11,17,24-26,30,38H,12-16,18-20H2,(H2,35,39);(H,6,7)/t24-,25+,26-,30-;/m0./s1
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| InChIKey |
IMHURFIELWVZMW-PMQUNLRJSA-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