General Information of the Compound
| Compound ID |
CP0403236
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| Compound Name |
2-[(2S,5S,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]acetic acid
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| Synonyms |
CHEMBL203170
C[Nle-Asp-D-Phe-Arg-Trp-Glu]-NH2
c[Nle-Asp-D-Phe-Arg-Trp-Glu]-NH2
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| Structure |
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| Formula |
C41H55N11O9
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| Molecular Weight |
845.959
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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](CC(O)=O)NC1=O)C(N)=O
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| InChI |
InChI=1S/C41H55N11O9/c1-2-3-13-28-36(57)52-32(21-34(54)55)40(61)50-30(19-23-10-5-4-6-11-23)38(59)49-29(15-9-18-45-41(43)44)37(58)51-31(20-24-22-46-26-14-8-7-12-25(24)26)39(60)48-27(35(42)56)16-17-33(53)47-28/h4-8,10-12,14,22,27-32,46H,2-3,9,13,15-21H2,1H3,(H2,42,56)(H,47,53)(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,57)(H,54,55)(H4,43,44,45)/t27-,28-,29-,30+,31-,32-/m0/s1
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| InChIKey |
HUAMIBCEKZFYST-BCLKUREPSA-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