BS-181

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Ligands
BS-181

Ligand id: 9405

Name: BS-181

Structure and Physico-chemical Properties

2D Structure

Calculated Physico-chemical Properties
Hydrogen bond acceptors	5
Hydrogen bond donors	3
Rotatable bonds	11
Topological polar surface area	80.27
Molecular weight	380.27
XLogP	4.8
No. Lipinski's rules broken	1

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

IUPAC Name

5-N-(6-aminohexyl)-7-N-benzyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

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).

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).

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