General Information of the Compound
| Compound ID |
CP0447297
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| Compound Name |
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(quinolin-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C32H33F3N4O4
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| Molecular Weight |
594.634
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| Canonical SMILES |
OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cnc4ccccc4c3)cc12
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| InChI |
InChI=1S/C30H32N4O2.C2HF3O2/c1-18-11-23(35)12-19(2)24(18)16-26(31)30(36)34-29-9-10-32-28-8-7-20(15-25(28)29)13-21-14-22-5-3-4-6-27(22)33-17-21;3-2(4,5)1(6)7/h3-8,11-12,14-15,17,26,29,32,35H,9-10,13,16,31H2,1-2H3,(H,34,36);(H,6,7)/t26-,29+;/m0./s1
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| InChIKey |
JJNMCSMLRZEMFM-HVCYTNTHSA-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