General Information of the Compound
| Compound ID |
CP0157306
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| Compound Name |
4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide
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| Synonyms |
LY-2456302
Opioid receptor kappa (KOR) antagonist (alcohol dependence), Eli Lilly
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| Structure |
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| Formula |
C26H27FN2O2
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| Molecular Weight |
418.512
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| Canonical SMILES |
Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
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| InChI |
InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
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| InChIKey |
ZHPMYDSXGRRERG-DEOSSOPVSA-N
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| CAS |
1174130-61-0
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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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Clinical Information about the Compound