General Information of the Compound
| Compound ID |
CP0452452
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| Compound Name |
(5R,8S,11S,14S)-14-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-8-benzyl-11-(naphthalen-2-ylmethyl)-7,10,13-trioxo-1,3-dithia-6,9,12-triazacyclopentadecane-5-carboxamide
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| Structure |
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| Formula |
C38H42N6O6S2
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| Molecular Weight |
742.924
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C38H42N6O6S2/c39-29(17-24-11-14-28(45)15-12-24)35(47)44-33-21-52-22-51-20-32(34(40)46)43-37(49)30(18-23-6-2-1-3-7-23)41-36(48)31(42-38(33)50)19-25-10-13-26-8-4-5-9-27(26)16-25/h1-16,29-33,45H,17-22,39H2,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,47)/t29-,30-,31-,32-,33+/m0/s1
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| InChIKey |
OKDLGOPHONZHNJ-PMUGGPHNSA-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