General Information of the Compound
| Compound ID |
CP0530928
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| Compound Name |
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 3,4-dihydro-1H-isoquinoline-2-carbodithioate
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| Structure |
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| Formula |
C31H29FN6O2S2
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| Molecular Weight |
600.745
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| Canonical SMILES |
Fc1cnc(Nc2ccc(OCCSC(=S)N3CCc4ccccc4C3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C31H29FN6O2S2/c1-2-28(39)34-24-8-5-9-25(18-24)35-29-27(32)19-33-30(37-29)36-23-10-12-26(13-11-23)40-16-17-42-31(41)38-15-14-21-6-3-4-7-22(21)20-38/h2-13,18-19H,1,14-17,20H2,(H,34,39)(H2,33,35,36,37)
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| InChIKey |
QOXOXBIDUITISM-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