General Information of the Compound
| Compound ID |
CP0109571
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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 methyl ester
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| Structure |
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| Formula |
C23H22ClFN6O4
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| Molecular Weight |
500.918
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| Canonical SMILES |
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3N(CCCOc3c2)C(=O)OC)ncc1Cl
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| InChI |
InChI=1S/C23H22ClFN6O4/c1-26-21(32)14-5-3-6-16(25)19(14)29-20-15(24)12-27-22(30-20)28-13-7-8-17-18(11-13)35-10-4-9-31(17)23(33)34-2/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,26,32)(H2,27,28,29,30)
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| InChIKey |
QXGDVAINKPZMRY-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