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].
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2D Structure
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Physico-chemical Properties
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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
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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
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Molecular structure representations generated using Open Babel