General Information of the Compound
| Compound ID |
CP0472495
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| Compound Name |
US9518064, Example 88
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| Structure |
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| Formula |
C32H29N3O6S
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| Molecular Weight |
583.666
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)-c3ccc(OC4CCCCO4)cc3)cc(OC)cc2o1
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| InChI |
InChI=1S/C32H29N3O6S/c1-36-24-15-27(25-17-29(41-28(25)16-24)26-18-35-31(33-26)42-32(34-35)37-2)39-19-20-6-5-7-22(14-20)21-9-11-23(12-10-21)40-30-8-3-4-13-38-30/h5-7,9-12,14-18,30H,3-4,8,13,19H2,1-2H3
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| InChIKey |
MVNZLPRFEJUQDU-UHFFFAOYSA-N
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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