compound 43 [PMID: 34781683]   Click here for help

GtoPdb Ligand ID: 13359

Synonyms: compound 4 [PMID: 38713486]
PDB Ligand
Compound class: Synthetic organic
Comment: The chemical structure for this coactivator associated arginine methyltransferase 1 (CARM1) inhibitor was disclosed as compound 43 in [2]. It exhibits selectivity for CARM1 and good in vivo efficacy against solid tumours.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 82.4
Molecular weight 442.56
XLogP 1.74
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CC1=C(NC2=CC=CC=C2)N=C(C3=CC(=CC=C3)CNCCNC)N=C1C4=C(C)ON=C4C
Isomeric SMILES CNCCNCC1=CC=CC(=C1)C2=NC(C3=C(C)ON=C3C)=C(C)C(NC4=CC=CC=C4)=N2
InChI InChI=1S/C26H30N6O/c1-17-24(23-18(2)32-33-19(23)3)30-26(31-25(17)29-22-11-6-5-7-12-22)21-10-8-9-20(15-21)16-28-14-13-27-4/h5-12,15,27-28H,13-14,16H2,1-4H3,(H,29,30,31)
InChI Key DVIUIRPCVXVFSX-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N'-[[3-[4-anilino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
Synonyms Click here for help
compound 4 [PMID: 38713486]
Database Links Click here for help
GtoPdb PubChem SID 496703329
PubChem CID 146188223
RCSB PDB Ligand XJ4
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