BIX-01294   

GtoPdb Ligand ID: 7014

Synonyms: BIX 01294 | BIX01294
Compound class: Synthetic organic
Comment: BIX-01294 is a histone methyltransferase inhibitor [1,3].
BIX-01294-induced inhibition of H3K9me2 levels and upregulation of schizophrenia candidate gene expression suggests some therapeutic potential for histone modifying pharmacology in the treatment of schizophrenia [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.99
Molecular weight 490.31
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2nc(nc(c2cc1OC)NC1CCN(CC1)Cc1ccccc1)N1CCCN(CC1)C
Isomeric SMILES COc1cc2nc(nc(c2cc1OC)NC1CCN(CC1)Cc1ccccc1)N1CCCN(CC1)C
InChI InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
InChI Key OSXFATOLZGZLSK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
Synonyms
BIX 01294 | BIX01294
Database Links
CAS Registry No. 935693-62-2
ChEMBL Ligand CHEMBL569864
GtoPdb PubChem SID 178103593
PubChem CID 25150857
RCSB PDB Ligand Q4A
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SynPHARM 79330 (in complex with euchromatic histone lysine methyltransferase 1)