General Information of the Compound
| Compound ID |
CP0394066
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| Compound Name |
2-[3-[(3S,6S,9R,12R)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacycloheptadec-6-yl]propyl]guanidine
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| Synonyms |
C(his-D-phe-arg-trp-Abu)
CHEMBL379531
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| Structure |
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| Formula |
C36H45N11O5
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| Molecular Weight |
711.828
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| Canonical SMILES |
NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C36H45N11O5/c37-36(38)41-15-6-12-27-33(50)47-29(17-23-19-42-26-11-5-4-10-25(23)26)32(49)40-14-7-13-31(48)44-30(18-24-20-39-21-43-24)35(52)46-28(34(51)45-27)16-22-8-2-1-3-9-22/h1-5,8-11,19-21,27-30,42H,6-7,12-18H2,(H,39,43)(H,40,49)(H,44,48)(H,45,51)(H,46,52)(H,47,50)(H4,37,38,41)/t27-,28+,29-,30+/m0/s1
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| InChIKey |
IYMUEULNOLBKRK-RRGQHJHPSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Clinical Information about the Compound