General Information of the Compound
| Compound ID |
CP0155293
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| Compound Name |
[3-[ethyl-[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-4-methylphenyl]methanol
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| Structure |
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| Formula |
C27H35FN6O3S
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| Molecular Weight |
542.681
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| Canonical SMILES |
CCN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(c2)S(=O)(=O)CC)ncc1F
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| InChI |
InChI=1S/C27H35FN6O3S/c1-5-34(24-15-20(18-35)8-7-19(24)3)26-22(28)17-29-27(31-26)30-21-9-10-23(25(16-21)38(36,37)6-2)33-13-11-32(4)12-14-33/h7-10,15-17,35H,5-6,11-14,18H2,1-4H3,(H,29,30,31)
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| InChIKey |
WUHYQOAIEQUWNC-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