General Information of the Compound
| Compound ID |
CP0543444
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| Compound Name |
N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methoxy]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
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| Formula |
C41H36N8O4
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| Molecular Weight |
704.791
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1)-c1[nH]c2ncnc(Nc3ccc(OCN4C(=O)c5ccccc5C4=O)cc3)c2c1-c1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C41H36N8O4/c1-3-34(50)44-29-8-6-7-27(23-29)35-36-38(42-24-43-39(36)46-37(35)26-11-15-30(16-12-26)48-21-19-47(2)20-22-48)45-28-13-17-31(18-14-28)53-25-49-40(51)32-9-4-5-10-33(32)41(49)52/h3-18,23-24H,1,19-22,25H2,2H3,(H,44,50)(H2,42,43,45,46)
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| InChIKey |
YGQWGSRFNUZVQP-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