General Information of the Compound
| Compound ID |
CP0878442
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| Compound Name |
5-((E)-2,3-Diphenyl-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 |
C42H51N11O5
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| Molecular Weight |
789.942
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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/c2ccccc2)c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C42H51N11O5/c43-35(54)33(25-28-16-7-2-8-17-28)48-38(56)32(22-13-23-46-41(44)45)47-39(57)34(26-29-18-9-3-10-19-29)49-40(58)36-50-42(53-52-36)51-37(55)31(30-20-11-4-12-21-30)24-27-14-5-1-6-15-27/h1-2,4-8,11-12,14-17,20-21,24,29,32-34H,3,9-10,13,18-19,22-23,25-26H2,(H2,43,54)(H,47,57)(H,48,56)(H,49,58)(H4,44,45,46)(H2,50,51,52,53,55)/b31-24+/t32-,33-,34-/m0/s1
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| InChIKey |
FYBMJYGUSUOFHS-CMFSLASXSA-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