General Information of the Compound
| Compound ID |
CP0413053
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| Compound Name |
(2S,4S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C42H60N6O17S
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| Molecular Weight |
953.034
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| Canonical SMILES |
CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(N)=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
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| InChI |
InChI=1S/C42H60N6O17S/c1-66-12-11-25(47-38(59)24(43)13-21-7-9-22(51)10-8-21)39(60)45-16-30(52)46-26(14-20-5-3-2-4-6-20)40(61)48-17-23(15-27(48)37(44)58)62-41-35(57)33(55)36(29(19-50)64-41)65-42-34(56)32(54)31(53)28(18-49)63-42/h2-10,23-29,31-36,41-42,49-51,53-57H,11-19,43H2,1H3,(H2,44,58)(H,45,60)(H,46,52)(H,47,59)/t23-,24-,25+,26-,27-,28-,29+,31+,32+,33+,34-,35+,36+,41+,42+/m0/s1
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| InChIKey |
LDKMYXVTHNNGBM-PPYJAVFUSA-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: PT00808, Mu-type opioid receptor
Protein ID: PT00809, Opioid receptor homologue
Protein ID: PT00642, Opioid receptor, delta 1b