compound 7k [PMID: 23521020]   

GtoPdb Ligand ID: 8164

Compound class: Synthetic organic
Comment: Compound 7k is a small molecule identified in a medicinal chemistry study to identify orally available inhibitors of [1] discoidin domain receptor 1 (DDR1) kinase [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 59.29
Molecular weight 386.09
XLogP 5.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1cccc(c1)NC(=O)c1ccc(c(c1)C#Cc1cnc2n(c1)ncc2)C
Isomeric SMILES Clc1cccc(c1)NC(=O)c1ccc(c(c1)C#Cc1cnc2n(c1)ncc2)C
InChI InChI=1S/C22H15ClN4O/c1-15-5-7-18(22(28)26-20-4-2-3-19(23)12-20)11-17(15)8-6-16-13-24-21-9-10-25-27(21)14-16/h2-5,7,9-14H,1H3,(H,26,28)
InChI Key PSBGROLQRNSAMY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(3-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
Database Links
ChEMBL Ligand CHEMBL2336037
GtoPdb PubChem SID 249565844
PubChem CID 71624791
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