General Information of the Compound
| Compound ID |
CP0308873
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| Compound Name |
[3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol
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| Structure |
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| Formula |
C32H36F2N6O3S
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| Molecular Weight |
622.742
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| Canonical SMILES |
CCS(=O)(=O)c1cc(Nc2ncc(F)c(n2)N(Cc2ccccc2F)c2cc(CO)ccc2C)ccc1N1CCN(C)CC1
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| InChI |
InChI=1S/C32H36F2N6O3S/c1-4-44(42,43)30-18-25(11-12-28(30)39-15-13-38(3)14-16-39)36-32-35-19-27(34)31(37-32)40(20-24-7-5-6-8-26(24)33)29-17-23(21-41)10-9-22(29)2/h5-12,17-19,41H,4,13-16,20-21H2,1-3H3,(H,35,36,37)
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| InChIKey |
JYNFBQCZUVMNJC-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