General Information of the Compound
| Compound ID |
CP0529103
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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-pentazacyclooctadec-6-yl]propyl]guanidine
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| Structure |
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| Formula |
C37H47N11O5
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| Molecular Weight |
725.855
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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)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C37H47N11O5/c38-37(39)42-16-8-13-28-34(51)48-30(18-24-20-43-27-12-5-4-11-26(24)27)33(50)41-15-7-6-14-32(49)45-31(19-25-21-40-22-44-25)36(53)47-29(35(52)46-28)17-23-9-2-1-3-10-23/h1-5,9-12,20-22,28-31,43H,6-8,13-19H2,(H,40,44)(H,41,50)(H,45,49)(H,46,52)(H,47,53)(H,48,51)(H4,38,39,42)/t28-,29+,30-,31+/m0/s1
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| InChIKey |
UGZCETYTNPGFGN-XFBWMNOSSA-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