General Information of the Compound
| Compound ID |
CP0911952
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| Compound Name |
5-((E)-3-Naphthalen-1-yl-acryloylamino)-1H-[1,2,4]triazole-3-carboxylic acid {(S)-1-[(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butylcarbamoyl]-2-cyclohexyl-ethyl}-amide
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| Structure |
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| Formula |
C40H49N11O5
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| Molecular Weight |
763.904
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| Canonical SMILES |
N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2cccc3ccccc23)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C40H49N11O5/c41-34(53)31(23-25-11-3-1-4-12-25)46-36(54)30(19-10-22-44-39(42)43)45-37(55)32(24-26-13-5-2-6-14-26)47-38(56)35-49-40(51-50-35)48-33(52)21-20-28-17-9-16-27-15-7-8-18-29(27)28/h1,3-4,7-9,11-12,15-18,20-21,26,30-32H,2,5-6,10,13-14,19,22-24H2,(H2,41,53)(H,45,55)(H,46,54)(H,47,56)(H4,42,43,44)(H2,48,49,50,51,52)/b21-20+/t30-,31-,32-/m0/s1
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| InChIKey |
UQDKBKZHPWRDND-FDPSPTRRSA-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