General Information of the Compound
Compound ID |
CP0102314
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Compound Name |
2-{5-Chloro-2-[1-(2-methoxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino]-pyrimidin-4-ylamino}-3-fluoro-N-methyl-benzamide
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Structure |
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Formula |
C25H26ClFN6O3
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Molecular Weight |
512.973
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Canonical SMILES |
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3CCCC(=O)N(CCOC)c3c2)ncc1Cl
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InChI |
InChI=1S/C25H26ClFN6O3/c1-28-24(35)17-6-4-7-19(27)22(17)31-23-18(26)14-29-25(32-23)30-16-10-9-15-5-3-8-21(34)33(11-12-36-2)20(15)13-16/h4,6-7,9-10,13-14H,3,5,8,11-12H2,1-2H3,(H,28,35)(H2,29,30,31,32)
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InChIKey |
FKQKYQTXERTEMM-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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