BIIB021

Ligand id: 9258

Name: BIIB021

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 91.74
Molecular weight 318.1
XLogP 1.1
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine
Database Links
CAS Registry No. 848695-25-0 (source: ChEBI)
ChEMBL Ligand CHEMBL467399
GtoPdb PubChem SID 315661333
PubChem CID 16736529
RCSB PDB Ligand 94M
Search Google for chemical match using the InChIKey QULDDKSCVCJTPV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QULDDKSCVCJTPV
Search UniChem for chemical match using the InChIKey QULDDKSCVCJTPV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QULDDKSCVCJTPV
SynPHARM 83738 (in complex with heat shock protein 90 alpha family class A member 1)
Comments
This reference looks at the specificity of HSP90 inhibitors [1]. BIIB021, that exhibits antitumour activity in preclinical models, has maximum (2nM) potency against HSP90α (HSP90AA1) but cross-reacts between the four paralogues tested [1].