General Information of the Compound
| Compound ID |
CP0453680
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| Compound Name |
2-[3-[(3S,6S,9S,20S)-6-benzyl-9-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-2,5,11,19-tetraoxo-1,4,7,10-tetrazacycloicos-3-yl]propyl]guanidine
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| Synonyms |
C(his-D-phe-arg-trp-Aoc)
CHEMBL264120
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| Structure |
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| Formula |
C40H54N10O4
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| Molecular Weight |
738.938
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| Canonical SMILES |
NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC[C@H](Cc2cnc[nH]2)NC(=O)CCCCCCCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C40H54N10O4/c41-40(42)44-19-11-16-33-38(53)50-34(21-28-23-45-32-15-10-9-14-31(28)32)36(51)17-7-2-1-3-8-18-37(52)48-30(22-29-24-43-26-47-29)25-46-35(39(54)49-33)20-27-12-5-4-6-13-27/h4-6,9-10,12-15,23-24,26,30,33-35,45-46H,1-3,7-8,11,16-22,25H2,(H,43,47)(H,48,52)(H,49,54)(H,50,53)(H4,41,42,44)/t30-,33-,34-,35-/m0/s1
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| InChIKey |
VFJZBZLGBBBPQI-RONNFESSSA-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