General Information of the Compound
| Compound ID |
CP0578824
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| Compound Name |
sodium;4-[3-[(4-cyanonaphthalen-1-yl)-methylamino]pyridin-4-yl]sulfanylbutanoate
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| Structure |
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| Formula |
C21H18N3NaO2S
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| Molecular Weight |
399.451
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| Canonical SMILES |
[Na+].CN(c1cnccc1SCCCC([O-])=O)c1ccc(C#N)c2ccccc12
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| InChI |
InChI=1S/C21H19N3O2S.Na/c1-24(18-9-8-15(13-22)16-5-2-3-6-17(16)18)19-14-23-11-10-20(19)27-12-4-7-21(25)26;/h2-3,5-6,8-11,14H,4,7,12H2,1H3,(H,25,26);/q;+1/p-1
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| InChIKey |
QQRUEXZDXZNFKG-UHFFFAOYSA-M
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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