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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 10 [PMID: 25101911] | LDN214117
Database Links Click here for help
BindingDB Ligand 50056676
ChEMBL Ligand CHEMBL3341789
GtoPdb PubChem SID 252166689
PubChem CID 91754554
Search Google for chemical match using the InChIKey BHUXVRVMMYAXKN-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey BHUXVRVMMYAXKN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BHUXVRVMMYAXKN-UHFFFAOYSA-N

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LDN 214117 (links to external site)
Cat. No. 6152