LDN-214117   

GtoPdb Ligand ID: 8481

Synonyms: compound 10 [PMID: 25101911]
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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key BHUXVRVMMYAXKN-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[4-[6-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine
Synonyms
compound 10 [PMID: 25101911]
Database Links
GtoPdb PubChem SID 252166689
PubChem CID 91754554
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Tocris
LDN 214117
Cat. No. 6152