General Information of the Compound
| Compound ID |
CP0178413
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| Compound Name |
(S)-5-Guanidino-2-{(S)-2-[(S)-2-(4-hydroxy-butyrylamino)-3-(3H-imidazol-4-yl)-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 |
C36H47N11O6
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| Molecular Weight |
729.843
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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)CCCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C36H47N11O6/c37-32(50)28(17-23-19-42-26-11-5-4-10-25(23)26)46-33(51)27(12-6-14-41-36(38)39)45-34(52)29(16-22-8-2-1-3-9-22)47-35(53)30(18-24-20-40-21-43-24)44-31(49)13-7-15-48/h1-5,8-11,19-21,27-30,42,48H,6-7,12-18H2,(H2,37,50)(H,40,43)(H,44,49)(H,45,52)(H,46,51)(H,47,53)(H4,38,39,41)/t27-,28-,29-,30-/m0/s1
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| InChIKey |
RQIFYTAAHPOYSP-KRCBVYEFSA-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