General Information of the Compound
| Compound ID |
CP0388015
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| Compound Name |
(S)-3-((4R,7S,10S,13R,16S,22S)-16-((1H-imidazol-5-yl)methyl)-7-((1H-indol-3-yl)methyl)-22-amino-20-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-10-(3-guanidinopropyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamido)-4-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-oxobutanoic acid
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| Structure |
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| Formula |
C68H81N17O13S2
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| Molecular Weight |
1408.636
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| Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CSSC[C@@H](N)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C68H81N17O13S2/c1-36-21-44(86)22-37(2)46(36)28-47(69)66(97)85-32-57(87)78-54(27-43-31-74-35-77-43)63(94)81-52(25-39-18-19-40-13-6-7-14-41(40)23-39)61(92)79-50(17-10-20-75-68(72)73)60(91)82-53(26-42-30-76-49-16-9-8-15-45(42)49)62(93)84-56(34-100-99-33-48(70)67(85)98)65(96)83-55(29-58(88)89)64(95)80-51(59(71)90)24-38-11-4-3-5-12-38/h3-9,11-16,18-19,21-23,30-31,35,47-48,50-56,76,86H,10,17,20,24-29,32-34,69-70H2,1-2H3,(H2,71,90)(H,74,77)(H,78,87)(H,79,92)(H,80,95)(H,81,94)(H,82,91)(H,83,96)(H,84,93)(H,88,89)(H4,72,73,75)/t47-,48+,50-,51-,52+,53-,54-,55-,56-/m0/s1
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| InChIKey |
YDLLMSIGAKQIBS-KENXXWGUSA-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: PT01549, Mu-type opioid receptor