General Information of the Compound
| Compound ID |
CP0862614
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| Compound Name |
5-[(E)-3-(2-Nitro-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 |
C36H46N12O7
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| Molecular Weight |
758.841
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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[N+](=O)[O-])n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C36H46N12O7/c37-30(50)26(20-22-10-3-1-4-11-22)42-32(51)25(15-9-19-40-35(38)39)41-33(52)27(21-23-12-5-2-6-13-23)43-34(53)31-45-36(47-46-31)44-29(49)18-17-24-14-7-8-16-28(24)48(54)55/h1,3-4,7-8,10-11,14,16-18,23,25-27H,2,5-6,9,12-13,15,19-21H2,(H2,37,50)(H,41,52)(H,42,51)(H,43,53)(H4,38,39,40)(H2,44,45,46,47,49)/b18-17+/t25-,26-,27-/m0/s1
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| InChIKey |
CWFFBAZLZHIIGR-FTGFBZEVSA-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