General Information of the Compound
| Compound ID |
CP0403647
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| Compound Name |
US9862730, Example 281
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| Structure |
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| Formula |
C21H14N4O3S
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| Molecular Weight |
402.435
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)C#N)cccc2o1
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| InChI |
InChI=1S/C21H14N4O3S/c1-26-21-24-25-11-16(23-20(25)29-21)19-9-15-17(6-3-7-18(15)28-19)27-12-14-5-2-4-13(8-14)10-22/h2-9,11H,12H2,1H3
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| InChIKey |
LBDBEUILTYBCRL-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