General Information of the Compound
| Compound ID |
CP0935317
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| Compound Name |
5-[(E)-3-(4-Cyano-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 |
C37H46N12O5
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| Molecular Weight |
738.854
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| Canonical SMILES |
N#Cc1ccc(/C=C/C(=O)Nc2nc(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n[nH]2)cc1
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| InChI |
InChI=1S/C37H46N12O5/c38-22-26-15-13-23(14-16-26)17-18-30(50)46-37-47-32(48-49-37)35(54)45-29(21-25-10-5-2-6-11-25)34(53)43-27(12-7-19-42-36(40)41)33(52)44-28(31(39)51)20-24-8-3-1-4-9-24/h1,3-4,8-9,13-18,25,27-29H,2,5-7,10-12,19-21H2,(H2,39,51)(H,43,53)(H,44,52)(H,45,54)(H4,40,41,42)(H2,46,47,48,49,50)/b18-17+/t27-,28-,29-/m0/s1
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| InChIKey |
YFBAKGZIGSFAHY-QCFXJULJSA-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