General Information of the Compound
| Compound ID |
CP0470616
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| Compound Name |
5-Amino-1H-[1,2,4]triazole-3-carboxylic acid {(S)-1-[(S)-1-((S)-1-carbamoyl-3-phenyl-propylcarbamoyl)-4-guanidino-butylcarbamoyl]-2-cyclohexyl-ethyl}-amide
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| Structure |
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| Formula |
C28H43N11O4
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| Molecular Weight |
597.725
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| Canonical SMILES |
NC(=N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nnc(N)[nH]1)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C28H43N11O4/c29-22(40)19(14-13-17-8-3-1-4-9-17)34-24(41)20(12-7-15-33-27(30)31)35-25(42)21(16-18-10-5-2-6-11-18)36-26(43)23-37-28(32)39-38-23/h1,3-4,8-9,18-21H,2,5-7,10-16H2,(H2,29,40)(H,34,41)(H,35,42)(H,36,43)(H4,30,31,33)(H3,32,37,38,39)/t19-,20-,21-/m0/s1
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| InChIKey |
IJOHXWFQXNULRI-ACRUOGEOSA-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