General Information of the Compound
| Compound ID |
CP0140704
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| Compound Name |
2-[[5-chloro-2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
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| Formula |
C28H27ClN8O4
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| Molecular Weight |
575.029
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| Canonical SMILES |
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)C=C)c(=O)c3=O)cc2)ncc1Cl
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| InChI |
InChI=1S/C28H27ClN8O4/c1-3-21(38)31-12-13-32-22-23(25(40)24(22)39)33-14-16-8-10-17(11-9-16)35-28-34-15-19(29)26(37-28)36-20-7-5-4-6-18(20)27(41)30-2/h3-11,15,32-33H,1,12-14H2,2H3,(H,30,41)(H,31,38)(H2,34,35,36,37)
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| InChIKey |
UTSSJQUIRGMHJS-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: PT01141, Focal adhesion kinase 1
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000102 | U-87MG ATCC | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2200 nM
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| CL000438 | A-172 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 650 nM
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