General Information of the Compound
| Compound ID |
CP0036604
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| Compound Name |
2-[5-Chloro-2-(1-isobutyl-5,5-dimethyl-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 |
C28H32ClFN6O2
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| Molecular Weight |
539.055
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| Canonical SMILES |
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CC(C)C)C(=O)CCC3(C)C)ncc1Cl
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| InChI |
InChI=1S/C28H32ClFN6O2/c1-16(2)15-36-22-13-17(9-10-19(22)28(3,4)12-11-23(36)37)33-27-32-14-20(29)25(35-27)34-24-18(26(38)31-5)7-6-8-21(24)30/h6-10,13-14,16H,11-12,15H2,1-5H3,(H,31,38)(H2,32,33,34,35)
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| InChIKey |
VZXLODFBDTXBJK-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