ML347   Click here for help

GtoPdb Ligand ID: 8121

Synonyms: ML-347
Compound class: Synthetic organic
Comment: ML347 is a selective inhibitor of ALK2 (activin A receptor, type I, ACVR1) compared to ALK3 (bone morphogenetic protein receptor, type IA , BMPR1A) [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 52.31
Molecular weight 352.13
XLogP 4.36
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1ccc(cc1)c1cnc2n(c1)ncc2c1cccc2c1cccn2
Isomeric SMILES COc1ccc(cc1)c1cnc2n(c1)ncc2c1cccc2c1cccn2
InChI InChI=1S/C22H16N4O/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13-25-26(22)14-16)18-4-2-6-21-19(18)5-3-11-23-21/h2-14H,1H3
1. Engers DW, Frist AY, Lindsley CW, Hong CC, Hopkins CR. (2013)
Synthesis and structure-activity relationships of a novel and selective bone morphogenetic protein receptor (BMP) inhibitor derived from the pyrazolo[1.5-a]pyrimidine scaffold of dorsomorphin: the discovery of ML347 as an ALK2 versus ALK3 selective MLPCN probe.
Bioorg Med Chem Lett, 23 (11): 3248-52. [PMID:23639540]