General Information of the Compound
| Compound ID |
CP0404107
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| Compound Name |
(5S,8R,11S,14S,17S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,2-dimethyl-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadecane-17-carboxamide
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| Structure |
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| Formula |
C40H51N13O7
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| Molecular Weight |
825.932
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| Canonical SMILES |
CC1(C)NC(=O)C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C40H51N13O7/c1-40(2)38(60)52-31(17-24-20-44-21-47-24)37(59)50-29(15-22-9-4-3-5-10-22)35(57)48-27(13-8-14-45-39(42)43)34(56)51-30(16-23-19-46-26-12-7-6-11-25(23)26)36(58)49-28(33(41)55)18-32(54)53-40/h3-7,9-12,19-21,27-31,46H,8,13-18H2,1-2H3,(H2,41,55)(H,44,47)(H,48,57)(H,49,58)(H,50,59)(H,51,56)(H,52,60)(H,53,54)(H4,42,43,45)/t27-,28-,29+,30-,31-/m0/s1
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| InChIKey |
CJCOTNMGGCNQIS-YSLHKSLUSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor