General Information of the Compound
| Compound ID |
CP0967372
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| Compound Name |
5-((E)-3-Thiophen-2-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 |
C34H45N11O5S
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| Molecular Weight |
719.873
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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/c2cccs2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C34H45N11O5S/c35-28(47)25(19-21-9-3-1-4-10-21)40-30(48)24(14-7-17-38-33(36)37)39-31(49)26(20-22-11-5-2-6-12-22)41-32(50)29-43-34(45-44-29)42-27(46)16-15-23-13-8-18-51-23/h1,3-4,8-10,13,15-16,18,22,24-26H,2,5-7,11-12,14,17,19-20H2,(H2,35,47)(H,39,49)(H,40,48)(H,41,50)(H4,36,37,38)(H2,42,43,44,45,46)/b16-15+/t24-,25-,26-/m0/s1
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| InChIKey |
BCZMHFIGRPJDNE-JUIWSWHPSA-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