THZ1

Ligand id: 8052

Name: THZ1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 115.04
Molecular weight 565.2
XLogP 5.49
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
Synonyms
HY-80013
Database Links
CAS Registry No. 1604810-83-4
PubChem CID 73602827
Search Google for chemical match using the InChIKey OBJNFLYHUXWUPF-IZZDOVSWSA-N
Search Google for chemicals with the same backbone OBJNFLYHUXWUPF
Search UniChem for chemical match using the InChIKey OBJNFLYHUXWUPF-IZZDOVSWSA-N
Search UniChem for chemicals with the same backbone OBJNFLYHUXWUPF
Comments
THZ1 is a covalent inhibitor of the cyclin-dependent kinase, CDK7 [1]. The compound achieves CDK7 specificity by targeting a remote cysteine residue located outside of the canonical kinase domain.