General Information of the Compound
| Compound ID |
CP0904756
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| Compound Name |
5-((E)-3-1H-Indol-3-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 |
C38H48N12O5
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| Molecular Weight |
752.881
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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/c2c[nH]c3ccccc23)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C38H48N12O5/c39-32(52)29(20-23-10-3-1-4-11-23)45-34(53)28(16-9-19-42-37(40)41)44-35(54)30(21-24-12-5-2-6-13-24)46-36(55)33-48-38(50-49-33)47-31(51)18-17-25-22-43-27-15-8-7-14-26(25)27/h1,3-4,7-8,10-11,14-15,17-18,22,24,28-30,43H,2,5-6,9,12-13,16,19-21H2,(H2,39,52)(H,44,54)(H,45,53)(H,46,55)(H4,40,41,42)(H2,47,48,49,50,51)/b18-17+/t28-,29-,30-/m0/s1
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| InChIKey |
QLIIQOCQASSWRH-SENNXDLQSA-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