TGF-beta RI kinase inhibitor   

GtoPdb Ligand ID: 6050

Synonyms: LY 364947 | LY-364947 | TbetaR-I inhibitor
Compound class: Synthetic organic
Comment: Selective inhibitor of TGF-βRI
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 54.46
Molecular weight 272.11
XLogP 3.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES c1ccc(nc1)c1[nH]ncc1c1ccnc2c1cccc2
Isomeric SMILES c1ccc(nc1)c1[nH]ncc1c1ccnc2c1cccc2
InChI InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
InChI Key IBCXZJCWDGCXQT-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[5-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
Synonyms
LY 364947 | LY-364947 | TbetaR-I inhibitor
Database Links
CAS Registry No. 396129-53-6
ChEMBL Ligand CHEMBL261454
DrugBank Ligand DB03921
GtoPdb PubChem SID 178102672
PubChem CID 447966
RCSB PDB Ligand PY1
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SynPHARM 80583 (in complex with transforming growth factor beta receptor 1)

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Tocris
LY 364947
Cat. No. 2718