General Information of the Compound
| Compound ID |
CP0545387
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| Compound Name |
sodium;bis(4-chlorobenzo[b][1]benzothiepin-6-yl) phosphate
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| Structure |
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| Formula |
C28H16Cl2NaO4PS2
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| Molecular Weight |
605.436
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| Canonical SMILES |
[Na+].[O-]P(=O)(OC1=Cc2c(Cl)cccc2Sc2ccccc12)OC1=Cc2c(Cl)cccc2Sc2ccccc12
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| InChI |
InChI=1S/C28H17Cl2O4PS2.Na/c29-21-9-5-13-27-19(21)15-23(17-7-1-3-11-25(17)36-27)33-35(31,32)34-24-16-20-22(30)10-6-14-28(20)37-26-12-4-2-8-18(24)26;/h1-16H,(H,31,32);/q;+1/p-1
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| InChIKey |
JFIDCMUEKCPJLL-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: PT04383, G-protein coupled receptor 84
Cell-based Assay
Protein ID: PT07461, G-protein coupled receptor 84