General Information of the Compound
| Compound ID |
CP0434756
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| Compound Name |
3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]propanoic acid;hydrochloride
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| Structure |
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| Formula |
C25H31ClN4O4S
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| Molecular Weight |
519.067
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| Canonical SMILES |
Cl.CC(C)(C)c1ccc(CN(Cc2cccc(NCCC(O)=O)n2)S(=O)(=O)c2cccnc2)cc1
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| InChI |
InChI=1S/C25H30N4O4S.ClH/c1-25(2,3)20-11-9-19(10-12-20)17-29(34(32,33)22-7-5-14-26-16-22)18-21-6-4-8-23(28-21)27-15-13-24(30)31;/h4-12,14,16H,13,15,17-18H2,1-3H3,(H,27,28)(H,30,31);1H
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| InChIKey |
NRLOVRNBKPYNRI-UHFFFAOYSA-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