compound 15b [PMID: 16539403]   Click here for help

GtoPdb Ligand ID: 8194

Compound class: Synthetic organic
Comment: Compound 15b was desigend and assessed in a medicinal chemistry study to identify selective inhibitors of transforming growth factor-beta type I receptor kinase (TGFβR1) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 68.76
Molecular weight 359.17
XLogP 2.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCCn1cnc2c1cc(cc2)c1c2CCCn2nc1c1ccccn1
Isomeric SMILES OCCCn1cnc2c1cc(cc2)c1c2CCCn2nc1c1ccccn1
InChI InChI=1S/C21H21N5O/c27-12-4-10-25-14-23-16-8-7-15(13-19(16)25)20-18-6-3-11-26(18)24-21(20)17-5-1-2-9-22-17/h1-2,5,7-9,13-14,27H,3-4,6,10-12H2
InChI Key SYCWRTUPLPDKDX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)benzimidazol-1-yl]propan-1-ol
Database Links Click here for help
BindingDB Ligand 50184490
ChEMBL Ligand CHEMBL203619
GtoPdb PubChem SID 249565874
PubChem CID 10361101
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