General Information of the Compound
| Compound ID |
CP0538161
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| Compound Name |
2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridin-2-yl]amino]acetic acid;hydrochloride
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| Structure |
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| Formula |
C22H21ClN4O4S2
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| Molecular Weight |
505.021
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| Canonical SMILES |
Cl.OC(=O)CNc1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1
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| InChI |
InChI=1S/C22H20N4O4S2.ClH/c27-22(28)13-24-21-9-3-6-17(25-21)14-26(32(29,30)19-7-4-10-23-12-19)15-18-11-16-5-1-2-8-20(16)31-18;/h1-12H,13-15H2,(H,24,25)(H,27,28);1H
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| InChIKey |
KHLSMGHQVRHYON-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