General Information of the Compound
| Compound ID |
CP0432515
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| Compound Name |
3-[(2S,5R,8R,11S,14S,17S)-8-benzyl-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid
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| Synonyms |
CHEMBL382369
C[Nle-Glu-D-Phe-Arg-Trp-Glu]-NH2
c[Nle-Glu-D-Phe-Arg-Trp-Glu]-NH2
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| Structure |
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| Formula |
C42H57N11O9
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| Molecular Weight |
859.986
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(N)=O
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| InChI |
InChI=1S/C42H57N11O9/c1-2-3-13-29-37(58)51-31(17-19-35(55)56)39(60)52-32(21-24-10-5-4-6-11-24)40(61)50-30(15-9-20-46-42(44)45)38(59)53-33(22-25-23-47-27-14-8-7-12-26(25)27)41(62)49-28(36(43)57)16-18-34(54)48-29/h4-8,10-12,14,23,28-33,47H,2-3,9,13,15-22H2,1H3,(H2,43,57)(H,48,54)(H,49,62)(H,50,61)(H,51,58)(H,52,60)(H,53,59)(H,55,56)(H4,44,45,46)/t28-,29-,30-,31+,32+,33-/m0/s1
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| InChIKey |
ZIKRFHYQHLHVCP-HSPZZYPGSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Clinical Information about the Compound