General Information of the Compound
| Compound ID |
CP0900187
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| Compound Name |
5-[(E)-3-(4-Methoxy-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 |
C37H49N11O6
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| Molecular Weight |
743.87
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| Canonical SMILES |
COc1ccc(/C=C/C(=O)Nc2n[nH]c(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n2)cc1
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| InChI |
InChI=1S/C37H49N11O6/c1-54-26-17-14-23(15-18-26)16-19-30(49)45-37-46-32(47-48-37)35(53)44-29(22-25-11-6-3-7-12-25)34(52)42-27(13-8-20-41-36(39)40)33(51)43-28(31(38)50)21-24-9-4-2-5-10-24/h2,4-5,9-10,14-19,25,27-29H,3,6-8,11-13,20-22H2,1H3,(H2,38,50)(H,42,52)(H,43,51)(H,44,53)(H4,39,40,41)(H2,45,46,47,48,49)/b19-16+/t27-,28-,29-/m0/s1
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| InChIKey |
VEBFQZXMHJSCBY-SWXKUJDOSA-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