BS-181

Ligand id: 9405

Name: BS-181

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 80.27
Molecular weight 380.27
XLogP 5.17
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-N-(6-aminohexyl)-7-N-benzyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
Database Links
BindingDB Ligand 50347389
ChEMBL Ligand CHEMBL1801932
GtoPdb PubChem SID 328083507
PubChem CID 49867929
Search Google for chemical match using the InChIKey DNYBIOICMDTDAP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DNYBIOICMDTDAP
Search UniChem for chemical match using the InChIKey DNYBIOICMDTDAP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DNYBIOICMDTDAP
Comments
BS-181 is a selective inhibitor of cyclin dependent kinase 7 (CDK7) with antitumour activity in vivo (human xenografts in nude mice) [1]. Generally used as the hydrochloride salt (PubChem CID 49867928).