General Information of the Compound
| Compound ID |
CP0408150
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| Compound Name |
2-[3-[(3R,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-pentazacycloicos-6-yl]propyl]guanidine
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| Synonyms |
C(his-D-phe-arg-trp-Ahp)
CHEMBL379959
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| Structure |
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| Formula |
C39H51N11O5
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| Molecular Weight |
753.909
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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)CCCCCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C39H51N11O5/c40-39(41)44-18-10-15-30-36(53)50-32(20-26-22-45-29-14-8-7-13-28(26)29)35(52)43-17-9-2-1-6-16-34(51)47-33(21-27-23-42-24-46-27)38(55)49-31(37(54)48-30)19-25-11-4-3-5-12-25/h3-5,7-8,11-14,22-24,30-33,45H,1-2,6,9-10,15-21H2,(H,42,46)(H,43,52)(H,47,51)(H,48,54)(H,49,55)(H,50,53)(H4,40,41,44)/t30-,31+,32+,33+/m0/s1
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| InChIKey |
YQBUXOUSHPXETO-LDLFXXLYSA-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