General Information of the Compound
| Compound ID |
CP0388010
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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)-13-benzyl-10-(3-guanidinopropyl)-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 |
C64H79N17O13S2
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| Molecular Weight |
1358.576
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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](Cc2ccccc2)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/C64H79N17O13S2/c1-34-20-40(82)21-35(2)42(34)26-43(65)62(93)81-30-53(83)74-50(25-39-29-70-33-73-39)59(90)77-48(23-37-14-7-4-8-15-37)57(88)75-46(18-11-19-71-64(68)69)56(87)78-49(24-38-28-72-45-17-10-9-16-41(38)45)58(89)80-52(32-96-95-31-44(66)63(81)94)61(92)79-51(27-54(84)85)60(91)76-47(55(67)86)22-36-12-5-3-6-13-36/h3-10,12-17,20-21,28-29,33,43-44,46-52,72,82H,11,18-19,22-27,30-32,65-66H2,1-2H3,(H2,67,86)(H,70,73)(H,74,83)(H,75,88)(H,76,91)(H,77,90)(H,78,87)(H,79,92)(H,80,89)(H,84,85)(H4,68,69,71)/t43-,44+,46-,47-,48+,49-,50-,51-,52-/m0/s1
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| InChIKey |
OYHTUAKSBPLZSH-LTIDWATBSA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor