General Information of the Compound
| Compound ID |
CP0109572
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| Compound Name |
3-[5-Chloro-4-(2-fluoro-6-methylcarbamoyl-phenylamino)-pyrimidin-2-ylamino]-7,8-dihydro-6H-5-oxa-9-aza-benzocycloheptene-9-carboxylic acid 2-methoxy-ethyl ester
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| Structure |
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| Formula |
C25H26ClFN6O5
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| Molecular Weight |
544.971
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| Canonical SMILES |
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3N(CCCOc3c2)C(=O)OCCOC)ncc1Cl
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| InChI |
InChI=1S/C25H26ClFN6O5/c1-28-23(34)16-5-3-6-18(27)21(16)31-22-17(26)14-29-24(32-22)30-15-7-8-19-20(13-15)37-10-4-9-33(19)25(35)38-12-11-36-2/h3,5-8,13-14H,4,9-12H2,1-2H3,(H,28,34)(H2,29,30,31,32)
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| InChIKey |
DQILXXVPFRTBOV-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