General Information of the Compound
| Compound ID |
CP0336462
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| Compound Name |
(S)-5-Guanidino-2-{(S)-2-[(S)-3-(3H-imidazol-4-yl)-2-isobutyrylamino-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 |
C36H47N11O5
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| Molecular Weight |
713.844
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| Canonical SMILES |
CC(C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C36H47N11O5/c1-21(2)32(49)46-30(17-24-19-40-20-43-24)35(52)47-29(15-22-9-4-3-5-10-22)34(51)44-27(13-8-14-41-36(38)39)33(50)45-28(31(37)48)16-23-18-42-26-12-7-6-11-25(23)26/h3-7,9-12,18-21,27-30,42H,8,13-17H2,1-2H3,(H2,37,48)(H,40,43)(H,44,51)(H,45,50)(H,46,49)(H,47,52)(H4,38,39,41)/t27-,28-,29-,30-/m0/s1
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| InChIKey |
LWRUHFMBKCOVAZ-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