General Information of the Compound
| Compound ID |
CP0530538
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| Compound Name |
5-Amino-1H-[1,2,4]triazole-3-carboxylic acid {(S)-1-[(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butylcarbamoyl]-ethyl}-amide
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| Structure |
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| Formula |
C21H31N11O4
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| Molecular Weight |
501.552
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| Canonical SMILES |
C[C@H](NC(=O)c1nnc(N)[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C21H31N11O4/c1-11(27-19(36)16-30-21(25)32-31-16)17(34)28-13(8-5-9-26-20(23)24)18(35)29-14(15(22)33)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10H2,1H3,(H2,22,33)(H,27,36)(H,28,34)(H,29,35)(H4,23,24,26)(H3,25,30,31,32)/t11-,13-,14-/m0/s1
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| InChIKey |
BUCKWRREYIOIOM-UBHSHLNASA-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