General Information of the Compound
| Compound ID |
CP0545382
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| Compound Name |
sodium;bis(3-methylbenzo[b][1]benzothiepin-5-yl) phosphate
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| Structure |
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| Formula |
C30H22NaO4PS2
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| Molecular Weight |
564.6
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| Canonical SMILES |
[Na+].Cc1ccc2Sc3ccccc3C=C(OP([O-])(=O)OC3=Cc4ccccc4Sc4ccc(C)cc34)c2c1
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| InChI |
InChI=1S/C30H23O4PS2.Na/c1-19-11-13-29-23(15-19)25(17-21-7-3-5-9-27(21)36-29)33-35(31,32)34-26-18-22-8-4-6-10-28(22)37-30-14-12-20(2)16-24(26)30;/h3-18H,1-2H3,(H,31,32);/q;+1/p-1
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| InChIKey |
HYWACMFXFGYOMK-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