compound 11h [PMID: 29808961]

Ligand id: 9970

Name: compound 11h [PMID: 29808961]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 89.08
Molecular weight 512.18
XLogP 6.83
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-{[1-(2,4-difluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-phenyl-1,2,3,4-tetrahydroquinazolin-2-one
Comments
Compound 11h is a selective BRD4 inhibitor, which has demonstrated anti-tumour potential in vitro [1]. Docking studies show that compound 11h's mode of interaction is similar to that of I-BET151, in that both inhibitors act as acetyllysine mimics and occupy the hydrophobic acetyllysine-binding pocket in BRD4. Compound 11h exhibits modestly improved anti-proliferative activity against leukemia cells in vitro compared to (+)-JQ1.
Database Links
GtoPdb PubChem SID 374883857
Search Google for chemical match using the InChIKey GTJYIEXTEWAMFX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GTJYIEXTEWAMFX
Search UniChem for chemical match using the InChIKey GTJYIEXTEWAMFX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GTJYIEXTEWAMFX