General Information of the Compound
| Compound ID |
CP0184588
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| Compound Name |
5-Benzyl-8-(3-guanidino-propyl)-2-(3H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19hexaaza-cyclotetracosane-14-carboxylic acid amide
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| Structure |
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| Formula |
C43H57N13O7
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| Molecular Weight |
868.013
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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)CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C43H57N13O7/c44-38(59)31-14-6-7-18-48-36(57)16-8-17-37(58)52-35(22-28-24-47-25-51-28)42(63)55-33(20-26-10-2-1-3-11-26)40(61)54-32(15-9-19-49-43(45)46)39(60)56-34(41(62)53-31)21-27-23-50-30-13-5-4-12-29(27)30/h1-5,10-13,23-25,31-35,50H,6-9,14-22H2,(H2,44,59)(H,47,51)(H,48,57)(H,52,58)(H,53,62)(H,54,61)(H,55,63)(H,56,60)(H4,45,46,49)/t31-,32+,33-,34-,35+/m1/s1
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| InChIKey |
WHXFKYMOYNWTDU-LJVKMUTESA-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: PT01804, Melanocortin receptor 5