General Information of the Compound
| Compound ID |
CP0570258
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| Compound Name |
sodium;4-[[3-[(4-cyanonaphthalen-1-yl)amino]pyridin-4-yl]sulfanylmethyl]-3-methoxybenzoate
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| Structure |
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| Formula |
C25H18N3NaO3S
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| Molecular Weight |
463.494
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| Canonical SMILES |
[Na+].COc1cc(ccc1CSc1ccncc1Nc1ccc(C#N)c2ccccc12)C([O-])=O
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| InChI |
InChI=1S/C25H19N3O3S.Na/c1-31-23-12-16(25(29)30)6-7-18(23)15-32-24-10-11-27-14-22(24)28-21-9-8-17(13-26)19-4-2-3-5-20(19)21;/h2-12,14,28H,15H2,1H3,(H,29,30);/q;+1/p-1
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| InChIKey |
YNPQITVITDOSPA-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