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

GtoPdb Ligand ID: 8120

Compound class: Synthetic organic
Comment: The discovery of compound 13d is reported in [1], a medicinal chemistry study to identify selective bone morphogenetic protein receptor (BMP) inhibitors. Compound 13d inhibits all of the Type I receptor serine/threonine kinases to a greater or lesser extent, but is most potent at ALK1 (ACVRL1) and ALK2 (ACVR1) which are activin receptor components, and ALK3 (BMPR1A) and ALK6 (BMPR1B) which are bone morphogenetic protein receptors.
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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 55.55
Molecular weight 407.17
XLogP 4.37
No. Lipinski's rules broken 0
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Canonical SMILES O1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1ccnc2c1cccc2
Isomeric SMILES O1CCN(CC1)c1ccc(cc1)c1cnc2n(c1)ncc2c1ccnc2c1cccc2
InChI InChI=1S/C25H21N5O/c1-2-4-24-22(3-1)21(9-10-26-24)23-16-28-30-17-19(15-27-25(23)30)18-5-7-20(8-6-18)29-11-13-31-14-12-29/h1-10,15-17H,11-14H2
Classification Click here for help
Compound class Synthetic organic
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Database Links Click here for help
BindingDB Ligand 50434752
ChEMBL Ligand CHEMBL2385582
GtoPdb PubChem SID 249565800
PubChem CID 60182389
Search Google for chemical match using the InChIKey SZVLDZCYMADNPG-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey SZVLDZCYMADNPG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SZVLDZCYMADNPG-UHFFFAOYSA-N