General Information of the Compound
| Compound ID |
CP0461578
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| Compound Name |
US9125915, compound 4
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| Structure |
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| Formula |
C26H22F3N5O3S
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| Molecular Weight |
541.555
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| Canonical SMILES |
COC(=O)C[C@@H]1N=C(c2c(C)c(CO)sc2-n2c(C)nnc12)c1ccc(Nc2c(F)cc(F)cc2F)cc1
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| InChI |
InChI=1S/C26H22F3N5O3S/c1-12-20(11-35)38-26-22(12)23(31-19(10-21(36)37-3)25-33-32-13(2)34(25)26)14-4-6-16(7-5-14)30-24-17(28)8-15(27)9-18(24)29/h4-9,19,30,35H,10-11H2,1-3H3/t19-/m0/s1
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| InChIKey |
HBYLVKAXSCOSII-IBGZPJMESA-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