General Information of the Compound
| Compound ID |
CP0458898
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| Compound Name |
(4R,7S,10S,13S)-13-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-10-benzyl-7-(naphthalen-1-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
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| Structure |
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| Formula |
C37H40N6O6S2
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| Molecular Weight |
728.897
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C37H40N6O6S2/c38-28(17-23-13-15-26(44)16-14-23)34(46)43-32-21-51-50-20-31(33(39)45)42-36(48)30(19-25-11-6-10-24-9-4-5-12-27(24)25)41-35(47)29(40-37(32)49)18-22-7-2-1-3-8-22/h1-16,28-32,44H,17-21,38H2,(H2,39,45)(H,40,49)(H,41,47)(H,42,48)(H,43,46)/t28-,29-,30-,31-,32+/m0/s1
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| InChIKey |
KVPIRJOUUUMXDV-QEUNAIBPSA-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