compound 2 [PMID: 19097784]   

GtoPdb Ligand ID: 8646

Compound class: Synthetic organic
Comment: Compound 2 is an in vitro polo-like kinase inhibitor tool compound [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 99.25
Molecular weight 475.12
XLogP 4.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(cc1OC)ncn2c1cc(c(s1)C(=C)N)OCc1ccccc1C(F)(F)F
Isomeric SMILES COc1cc2c(cc1OC)ncn2c1cc(c(s1)C(=C)N)OCc1ccccc1C(F)(F)F
InChI InChI=1S/C23H20F3N3O3S/c1-13(27)22-20(32-11-14-6-4-5-7-15(14)23(24,25)26)10-21(33-22)29-12-28-16-8-18(30-2)19(31-3)9-17(16)29/h4-10,12H,1,11,27H2,2-3H3
InChI Key SYQIMXCJFHFKLG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophen-2-yl]ethen-1-amine
Database Links
GtoPdb PubChem SID 252166846
PubChem CID 91827384
Search Google for chemical match using the InChIKey SYQIMXCJFHFKLG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SYQIMXCJFHFKLG
Search UniChem for chemical match using the InChIKey SYQIMXCJFHFKLG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SYQIMXCJFHFKLG