General Information of the Compound
| Compound ID |
CP0580202
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| Compound Name |
sodium;2-[4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]pyridin-4-yl]sulfanylmethyl]phenyl]benzoate
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| Structure |
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| Formula |
C31H22N3NaO2S
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| Molecular Weight |
523.593
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| Canonical SMILES |
[Na+].CN(c1cnccc1SCc1ccc(cc1)-c1ccccc1C([O-])=O)c1ccc(C#N)c2ccccc12
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| InChI |
InChI=1S/C31H23N3O2S.Na/c1-34(28-15-14-23(18-32)25-7-2-4-8-26(25)28)29-19-33-17-16-30(29)37-20-21-10-12-22(13-11-21)24-6-3-5-9-27(24)31(35)36;/h2-17,19H,20H2,1H3,(H,35,36);/q;+1/p-1
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| InChIKey |
XTEHNMJHLKYSNH-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