General Information of the Compound
| Compound ID |
CP0403238
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| Compound Name |
(2S,5S,8R,11S,14S,17S)-8-benzyl-2,5-dibutyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
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| Synonyms |
CHEMBL380638
C[Nle-Nle-D-Phe-Arg-Trp-Glu]-NH2
c[Nle-Nle-D-Phe-Arg-Trp-Glu]-NH2
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| Structure |
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| Formula |
C43H61N11O7
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| Molecular Weight |
844.031
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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](CCCC)NC1=O)C(N)=O
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| InChI |
InChI=1S/C43H61N11O7/c1-3-5-16-31-38(57)51-32(17-6-4-2)39(58)53-34(23-26-13-8-7-9-14-26)41(60)52-33(19-12-22-47-43(45)46)40(59)54-35(24-27-25-48-29-18-11-10-15-28(27)29)42(61)50-30(37(44)56)20-21-36(55)49-31/h7-11,13-15,18,25,30-35,48H,3-6,12,16-17,19-24H2,1-2H3,(H2,44,56)(H,49,55)(H,50,61)(H,51,57)(H,52,60)(H,53,58)(H,54,59)(H4,45,46,47)/t30-,31-,32-,33-,34+,35-/m0/s1
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| InChIKey |
WGLOHHGRWPHJBM-MAVCTHMOSA-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