compound 13r [PMID: 23639540]   Click here for help

GtoPdb Ligand ID: 8144

Compound class: Synthetic organic
Comment: Compound 13r is one of the analogues assessed in a study to identify selective inhibitors of bone morphogenetic protein receptor isotypes [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 49.56
Molecular weight 420.21
XLogP 4.41
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1ccnc2c1cccc2
Isomeric SMILES CN1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1ccnc2c1cccc2
InChI InChI=1S/C26H24N6/c1-30-12-14-31(15-13-30)21-8-6-19(7-9-21)20-16-28-26-24(17-29-32(26)18-20)22-10-11-27-25-5-3-2-4-23(22)25/h2-11,16-18H,12-15H2,1H3
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]