General Information of the Compound
| Compound ID |
CP0871866
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-(5-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl)acrylamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H36ClN7O4S
|
||||||||||||||||||
| Molecular Weight |
614.172
|
||||||||||||||||||
| Canonical SMILES |
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCN(C)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H36ClN7O4S/c1-6-27(38)32-22-16-23(25(41-5)17-24(22)37-13-9-12-36(4)14-15-37)34-29-31-18-20(30)28(35-29)33-21-10-7-8-11-26(21)42(39,40)19(2)3/h6-8,10-11,16-19H,1,9,12-15H2,2-5H3,(H,32,38)(H2,31,33,34,35)
Show/Hide
|
||||||||||||||||||
| InChIKey |
LFOZAGZOWUEXKO-UHFFFAOYSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01203, ALK tyrosine kinase receptor
Cell-based Assay
Protein ID: PT00922, Epidermal growth factor receptor
Cell Viability or Cytotoxicity Assay