TAM16

Ligand id: 9645

Name: TAM16

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 85.94
Molecular weight 380.17
XLogP 2.29
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
Comments
TAM16 is a benzofuran inhibitor of MTB Pks13 with potent in vitro bactericidal activity against drug-susceptible and drug-resistant clinical isolates of M. tuberculosis. In multiple mouse infection models it showed in vivo efficacy equal to the first-line TB drug isoniazid [1]. There is PDB structure 5V3Y and the compound is example 32 in [2]. Analogues are exemplified with activity data (with some gaps).
Database Links
GtoPdb PubChem SID 340590275
PubChem CID 122644519
RCSB PDB Ligand 5V8
Search Google for chemical match using the InChIKey PQGCMFVNJWTUFH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PQGCMFVNJWTUFH
Search UniChem for chemical match using the InChIKey PQGCMFVNJWTUFH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PQGCMFVNJWTUFH