K02288   Click here for help

GtoPdb Ligand ID: 13266

Synonyms: hit 3 [PMID: 38177100]
PDB Ligand
Compound class: Synthetic organic
Comment: K02288 was originally identified as an inhibitor of Type I receptor serine/threonine kinases, including bone morphogenetic protein (BMP) type I receptor kinases and activin A receptors (ALKs 1-4) [2,4]. It also inhibits mitogen-activated protein kinase kinase kinase kinases (MAP4Ks) belonging to the MSN subfamily of STE20 kinases [1,3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 86.3
Molecular weight 352.38
XLogP 1.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1=CC(=CC(=C1OC)OC)C2=C(N)N=CC(=C2)C3=CC(=CC=C3)O
Isomeric SMILES COC1=CC(=CC(=C1OC)OC)C2=C(N=CC(=C2)C3=CC(=CC=C3)O)N
InChI InChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)
InChI Key CJLMANFTWLNAKC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
Synonyms Click here for help
hit 3 [PMID: 38177100]
Database Links Click here for help
BindingDB Ligand 102619
ChEMBL Ligand CHEMBL1230714
GtoPdb PubChem SID 491300048
PubChem CID 46173038
RCSB PDB Ligand A3F
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