General Information of the Compound
| Compound ID |
CP0546618
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| Compound Name |
sodium;4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]pyridin-4-yl]sulfanylmethyl]-3-methoxybenzoate
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| Structure |
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| Formula |
C26H20N3NaO3S
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| Molecular Weight |
477.521
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| Canonical SMILES |
[Na+].COc1cc(ccc1CSc1ccncc1N(C)c1ccc(C#N)c2ccccc12)C([O-])=O
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| InChI |
InChI=1S/C26H21N3O3S.Na/c1-29(22-10-9-18(14-27)20-5-3-4-6-21(20)22)23-15-28-12-11-25(23)33-16-19-8-7-17(26(30)31)13-24(19)32-2;/h3-13,15H,16H2,1-2H3,(H,30,31);/q;+1/p-1
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| InChIKey |
GNXUKKVJHAQDQR-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
Protein ID: PT03073, Solute carrier family 22 member 12
Protein ID: PT04064, Solute carrier family 22 member 6