General Information of the Compound
| Compound ID |
CP0432502
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| Compound Name |
(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
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| Synonyms |
CHEMBL427205
C[Nle-Val-D-Phe-Arg-Trp-Glu]-NH2
c[Nle-Val-D-Phe-Arg-Trp-Glu]-NH2
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| Structure |
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| Formula |
C42H59N11O7
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| Molecular Weight |
830.004
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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](NC1=O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C42H59N11O7/c1-4-5-15-30-38(57)53-35(24(2)3)41(60)52-32(21-25-12-7-6-8-13-25)39(58)50-31(17-11-20-46-42(44)45)37(56)51-33(22-26-23-47-28-16-10-9-14-27(26)28)40(59)49-29(36(43)55)18-19-34(54)48-30/h6-10,12-14,16,23-24,29-33,35,47H,4-5,11,15,17-22H2,1-3H3,(H2,43,55)(H,48,54)(H,49,59)(H,50,58)(H,51,56)(H,52,60)(H,53,57)(H4,44,45,46)/t29-,30-,31-,32+,33-,35-/m0/s1
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| InChIKey |
STHTUYXXUBUJIE-NMIKHESWSA-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