General Information of the Compound
| Compound ID |
CP0412223
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| Compound Name |
(2S)-2-amino-N-[(1R)-1-(3-benzylphenyl)ethyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C28H31F3N2O4
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| Molecular Weight |
516.56
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| Canonical SMILES |
OC(=O)C(F)(F)F.C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1cccc(Cc2ccccc2)c1
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| InChI |
InChI=1S/C26H30N2O2.C2HF3O2/c1-17-12-23(29)13-18(2)24(17)16-25(27)26(30)28-19(3)22-11-7-10-21(15-22)14-20-8-5-4-6-9-20;3-2(4,5)1(6)7/h4-13,15,19,25,29H,14,16,27H2,1-3H3,(H,28,30);(H,6,7)/t19-,25+;/m1./s1
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| InChIKey |
QXCKSQSCFNLQCL-UFABNHQSSA-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: PT01526, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor