General Information of the Compound
| Compound ID |
CP0907976
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| Compound Name |
5-[(E)-3-(3-Chloro-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 |
C36H46ClN11O5
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| Molecular Weight |
748.289
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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/c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C36H46ClN11O5/c37-25-14-7-13-24(19-25)16-17-29(49)45-36-46-31(47-48-36)34(53)44-28(21-23-11-5-2-6-12-23)33(52)42-26(15-8-18-41-35(39)40)32(51)43-27(30(38)50)20-22-9-3-1-4-10-22/h1,3-4,7,9-10,13-14,16-17,19,23,26-28H,2,5-6,8,11-12,15,18,20-21H2,(H2,38,50)(H,42,52)(H,43,51)(H,44,53)(H4,39,40,41)(H2,45,46,47,48,49)/b17-16+/t26-,27-,28-/m0/s1
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| InChIKey |
XAICIXVWSSVFLB-FIVJMQNTSA-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