General Information of the Compound
| Compound ID |
CP0966165
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| Compound Name |
N-{3-{6-[4-(4-Methylpiperazin-1-yl)phenyl]-4-{{4-[2-(1-oxoisoindolin-2-yl)-2-phenylacetamido]phenyl}amino}-7H-pyrrolo[2,3-d]-pyrimidin-5-yl}phenyl}acrylamide
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| Formula |
C48H43N9O3
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| Molecular Weight |
793.932
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| Canonical SMILES |
C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(NC(=O)C(c5ccccc5)N5Cc6ccccc6C5=O)cc4)c23)c1
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| InChI |
InChI=1S/C48H43N9O3/c1-3-40(58)51-37-14-9-13-33(28-37)41-42-45(49-30-50-46(42)54-43(41)31-16-22-38(23-17-31)56-26-24-55(2)25-27-56)52-35-18-20-36(21-19-35)53-47(59)44(32-10-5-4-6-11-32)57-29-34-12-7-8-15-39(34)48(57)60/h3-23,28,30,44H,1,24-27,29H2,2H3,(H,51,58)(H,53,59)(H2,49,50,52,54)
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| InChIKey |
ZVDWZJCNOLVONI-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