BIIB021   Click here for help

GtoPdb Ligand ID: 9258

PDB Ligand
Compound class: Synthetic organic
Comment: This reference looks at the specificity of HSP90 inhibitors [1]. BIIB021 exhibits antitumour activity in preclinical models, has maximum (2nM) potency against HSP90α (HSP90AA1) but cross-reacts between the four paralogues tested [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 91.74
Molecular weight 318.1
XLogP 1.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1c(C)cnc(c1C)Cn1cnc2c1nc(N)nc2Cl
Isomeric SMILES COc1c(C)cnc(c1C)Cn1cnc2c1nc(N)nc2Cl
InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChI Key QULDDKSCVCJTPV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine
Database Links Click here for help
CAS Registry No. 848695-25-0 (source: ChEBI)
ChEMBL Ligand CHEMBL467399
GtoPdb PubChem SID 315661333
PubChem CID 16736529
RCSB PDB Ligand 94M
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SynPHARM 83738 (in complex with heat shock protein 90 alpha family class A member 1)

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Tocris
BIIB 021
Cat. No. 4608