General Information of the Compound
| Compound ID |
CP0916777
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| Compound Name |
5-[(E)-(3-Phenyl-acryloyl)amino]-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 |
C36H47N11O5
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| Molecular Weight |
713.844
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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)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C36H47N11O5/c37-30(49)27(21-24-13-6-2-7-14-24)42-32(50)26(17-10-20-40-35(38)39)41-33(51)28(22-25-15-8-3-9-16-25)43-34(52)31-45-36(47-46-31)44-29(48)19-18-23-11-4-1-5-12-23/h1-2,4-7,11-14,18-19,25-28H,3,8-10,15-17,20-22H2,(H2,37,49)(H,41,51)(H,42,50)(H,43,52)(H4,38,39,40)(H2,44,45,46,47,48)/b19-18+/t26-,27-,28-/m0/s1
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| InChIKey |
YAUKIYSZEKDQNW-URFKUNIZSA-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