General Information of the Compound
| Compound ID |
CP0458128
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| Compound Name |
2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]pyridin-2-yl]amino]acetic acid;hydrochloride
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| Structure |
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| Formula |
C20H28ClN3O4S
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| Molecular Weight |
441.981
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| Canonical SMILES |
Cl.CC(C)(C)c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(C)(=O)=O)cc1
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| InChI |
InChI=1S/C20H27N3O4S.ClH/c1-20(2,3)16-10-8-15(9-11-16)13-23(28(4,26)27)14-17-6-5-7-18(22-17)21-12-19(24)25;/h5-11H,12-14H2,1-4H3,(H,21,22)(H,24,25);1H
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| InChIKey |
BWLSFWCAVXMXLH-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