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
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 7.5 pIC50 - 1
pIC50 7.5 (IC50 3.2x10-8 M) [1]
activin A receptor type IL Hs Inhibitor Inhibition 7.3 pIC50 - 1
pIC50 7.3 (IC50 4.6x10-8 M) [1]
bone morphogenetic protein receptor type IA Hs Inhibitor Inhibition 5.0 pIC50 - 1
pIC50 5.0 (IC50 1.08x10-5 M) [1]