compound 12 [PMID: 27448772]

Ligand id: 9453

Name: compound 12 [PMID: 27448772]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 119.22
Molecular weight 455.16
XLogP 1.29
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[3-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-4-oxo-1H-thieno[3,2-d]pyrimidine-7-carboxamide
Database Links
GtoPdb PubChem SID 329968393
PubChem CID 121232428
RCSB PDB Ligand 6KD
Search Google for chemical match using the InChIKey MJJJFOLDERHCND-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MJJJFOLDERHCND
Search UniChem for chemical match using the InChIKey MJJJFOLDERHCND-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MJJJFOLDERHCND
SynPHARM 84134 (in complex with mitogen-activated protein kinase kinase kinase 7)
Comments
Compound 12 [PMID: 27448772] is a potent and selective inhibitor of TAK1 (MAP3K7), developed in a structure based drug design programme [1], but the compound suffers from low permeability.