General Information of the Compound
| Compound ID |
CP0531856
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| Compound Name |
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one
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| Structure |
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| Formula |
C32H31ClFN5O3
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| Molecular Weight |
588.083
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| Canonical SMILES |
Fc1cccc(COc2ccc(Nc3ncnc4cc5OCCN(C(=O)\C=C\CN6CCCCC6)c5cc34)cc2Cl)c1
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| InChI |
InChI=1S/C32H31ClFN5O3/c33-26-17-24(9-10-29(26)42-20-22-6-4-7-23(34)16-22)37-32-25-18-28-30(19-27(25)35-21-36-32)41-15-14-39(28)31(40)8-5-13-38-11-2-1-3-12-38/h4-10,16-19,21H,1-3,11-15,20H2,(H,35,36,37)/b8-5+
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| InChIKey |
DNUQLUIXZOFJFJ-VMPITWQZSA-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