LDN-214117   Click here for help

GtoPdb Ligand ID: 8481

Synonyms: compound 10 [PMID: 25101911] | LDN214117
Compound class: Synthetic organic
Comment: LDN-214117 is an experimental activin A receptor, type I (ACVR1 aka BMP type I receptor kinase ALK2) inhibitor [2]. LDN-214117 may provide a structural template for the preclinical development of novel therapeutics for conditions such as fibrodysplasia ossificans progressiva (FOP), characterised by inappropriate BMP signalling, and reported to be caused by gain-of-function ALK2 mutations [1,3-5].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 55.85
Molecular weight 419.22
XLogP 4.17
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(cc(c1OC)OC)c1cc(cnc1C)c1ccc(cc1)N1CCNCC1
Isomeric SMILES COc1cc(cc(c1OC)OC)c1cc(cnc1C)c1ccc(cc1)N1CCNCC1
InChI InChI=1S/C25H29N3O3/c1-17-22(19-14-23(29-2)25(31-4)24(15-19)30-3)13-20(16-27-17)18-5-7-21(8-6-18)28-11-9-26-10-12-28/h5-8,13-16,26H,9-12H2,1-4H3
Bioactivity Comments
This compound is active against a panel of wild-type and mutant ALK2 proteins [2].
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
activin A receptor type 1 Primary target of this compound Hs Inhibitor Inhibition 7.6 pIC50 - 2
pIC50 7.6 (IC50 2.4x10-8 M) [2]
activin A receptor type IL Hs Inhibitor Inhibition 7.6 pIC50 - 2
pIC50 7.6 (IC50 2.7x10-8 M) [2]
bone morphogenetic protein receptor type IA Hs Inhibitor Inhibition 5.9 pIC50 - 2
pIC50 5.9 (IC50 1.171x10-6 M) [2]
transforming growth factor beta receptor 1 Hs Inhibitor Inhibition 5.5 pIC50 - 2
pIC50 5.5 (IC50 3x10-6 M) [2]