General Information of the Compound
| Compound ID |
CP0862673
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| Compound Name |
(1S,4S,7R,10S)-11-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-4,7-dibenzyl-2,5,8,11-tetraazabicyclo[8.2.1]tridecane-3,6,9-trione 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C34H36F3N5O7
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| Molecular Weight |
683.684
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C32H35N5O5.C2HF3O2/c33-25(15-22-11-13-24(38)14-12-22)32(42)37-19-23-18-28(37)31(41)36-27(17-21-9-5-2-6-10-21)30(40)35-26(29(39)34-23)16-20-7-3-1-4-8-20;3-2(4,5)1(6)7/h1-14,23,25-28,38H,15-19,33H2,(H,34,39)(H,35,40)(H,36,41);(H,6,7)/t23-,25-,26-,27+,28-;/m0./s1
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| InChIKey |
ITNOYRFWEHJMOH-IEYMSYQKSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor