General Information of the Compound
| Compound ID |
CP0513510
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| Compound Name |
N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
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| Formula |
C30H22N6O3
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| Molecular Weight |
514.545
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| Canonical SMILES |
C=CC(=O)Nc1cccc(c1)-c1c[nH]c2ncnc(Nc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c12
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| InChI |
InChI=1S/C30H22N6O3/c1-2-25(37)34-21-7-5-6-19(14-21)24-15-31-27-26(24)28(33-17-32-27)35-20-12-10-18(11-13-20)16-36-29(38)22-8-3-4-9-23(22)30(36)39/h2-15,17H,1,16H2,(H,34,37)(H2,31,32,33,35)
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| InChIKey |
CBHNKMDPARMMCD-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
Protein ID: PT00922, Epidermal growth factor receptor
Cell-based Assay
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2