BS-181   

GtoPdb Ligand ID: 9405

Compound class: Synthetic organic
Comment: 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).
2D Structure
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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
SMILES / InChI / InChIKey
Canonical SMILES NCCCCCCNc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
Isomeric SMILES NCCCCCCNc1cc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C
InChI InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27)
InChI Key DNYBIOICMDTDAP-UHFFFAOYSA-N
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
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