TGF-beta RI inhibitor III   Click here for help

GtoPdb Ligand ID: 6049

Synonyms: SB-505124 | SB505124
Compound class: Synthetic organic
Comment: This is compound 1 (SB-505124) in [3]. It is a selective inhibitor of TGF-βRI, ALK4 and ALK7.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 60.03
Molecular weight 335.16
XLogP 3.8
No. Lipinski's rules broken 0
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Canonical SMILES Cc1cccc(n1)c1[nH]c(nc1c1ccc2c(c1)OCO2)C(C)(C)C
Isomeric SMILES Cc1cccc(n1)c1[nH]c(nc1c1ccc2c(c1)OCO2)C(C)(C)C
InChI InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
transforming growth factor beta receptor 1 Primary target of this compound Hs Inhibitor Inhibition 7.3 pIC50 - 3
pIC50 7.3 (IC50 5.4x10-8 M) [3]
Description: Assay used purified human TGFβR1 kinase domain produced in Sf9 insect cells.
Ligand mentioned in the following text fields