General Information of the Compound
| Compound ID |
CP0547389
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| Compound Name |
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoyl]amino]-3-methylbutanamide
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| Structure |
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| Formula |
C36H43N7O6S
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| Molecular Weight |
701.85
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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| InChI |
InChI=1S/C36H43N7O6S/c1-21(2)31(34(49)41-27(7-5-19-39-36(37)38)32(47)35-42-26-6-3-4-8-29(26)50-35)43-33(48)28(20-23-11-16-25(45)17-12-23)40-30(46)18-13-22-9-14-24(44)15-10-22/h3-4,6,8-12,14-17,21,27-28,31,44-45H,5,7,13,18-20H2,1-2H3,(H,40,46)(H,41,49)(H,43,48)(H4,37,38,39)/t27-,28-,31-/m0/s1
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| InChIKey |
OMJFPKKWFFRADK-QYDYLWNGSA-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