General Information of the Compound
| Compound ID |
CP0920813
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| Compound Name |
5-((E)-2-Methyl-3-phenyl-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 |
C37H49N11O5
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| Molecular Weight |
727.871
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| Canonical SMILES |
C/C(=C\c1ccccc1)C(=O)Nc1n[nH]c(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)n1
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| InChI |
InChI=1S/C37H49N11O5/c1-23(20-24-12-5-2-6-13-24)32(50)46-37-45-31(47-48-37)35(53)44-29(22-26-16-9-4-10-17-26)34(52)42-27(18-11-19-41-36(39)40)33(51)43-28(30(38)49)21-25-14-7-3-8-15-25/h2-3,5-8,12-15,20,26-29H,4,9-11,16-19,21-22H2,1H3,(H2,38,49)(H,42,52)(H,43,51)(H,44,53)(H4,39,40,41)(H2,45,46,47,48,50)/b23-20+/t27-,28-,29-/m0/s1
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| InChIKey |
NVAIYMVSMZKECH-SAYPORNDSA-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