General Information of the Compound
| Compound ID |
CP0228189
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| Compound Name |
(S)-5-Guanidino-2-{(S)-2-[(S)-3-(3H-imidazol-4-yl)-2-phenylacetylamino-propionylamino]-3-phenyl-propionylamino}-pentanoic acid [(S)-1-carbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
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| Structure |
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| Formula |
C40H47N11O5
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| Molecular Weight |
761.888
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| Canonical SMILES |
NC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C40H47N11O5/c41-36(53)32(20-27-22-46-30-15-8-7-14-29(27)30)50-37(54)31(16-9-17-45-40(42)43)49-38(55)33(18-25-10-3-1-4-11-25)51-39(56)34(21-28-23-44-24-47-28)48-35(52)19-26-12-5-2-6-13-26/h1-8,10-15,22-24,31-34,46H,9,16-21H2,(H2,41,53)(H,44,47)(H,48,52)(H,49,55)(H,50,54)(H,51,56)(H4,42,43,45)/t31-,32-,33-,34-/m0/s1
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| InChIKey |
VLXDEFRTAJLNNA-CUPIEXAXSA-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: PT00911, Melanocyte-stimulating hormone receptor