(S)-crizotinib

Ligand id: 7581

Name: (S)-crizotinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 77.99
Molecular weight 449.12
XLogP 2.83
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
Synonyms
ent-crizotinib
Database Links
ChEBI CHEBI:77555
ChEMBL Ligand CHEMBL1825141
GtoPdb PubChem SID 223365916
PubChem CID 56671814
RCSB PDB Ligand VHS
Search Google for chemical match using the InChIKey KTEIFNKAUNYNJU-LBPRGKRZSA-N
Search Google for chemicals with the same backbone KTEIFNKAUNYNJU
Search UniChem for chemical match using the InChIKey KTEIFNKAUNYNJU-LBPRGKRZSA-N
Search UniChem for chemicals with the same backbone KTEIFNKAUNYNJU
Comments
Inhibition of MTH1 (gene symbol NUDT1) by (S)-crizotinib has revealed small molecule MTH1 inhibitors as a promising new class of anticancer compounds.