compound 4g [PMID: 21316219]   

GtoPdb Ligand ID: 8211

Compound class: Synthetic organic
Comment: Compound 4g is an alkoxy derivative of compound 4a [1] and was reported in a medicinal chemistry/structure aided design study to identify improved inhibitors of interleukin-2 inducible T-cell kinase (ITK).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 74.43
Molecular weight 352.13
XLogP 4.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1ccccc1)Cc1ccc2c(c1)[nH]c(c2)c1n[nH]c2c1nccc2
Isomeric SMILES O=C(c1ccccc1)Cc1ccc2c(c1)[nH]c(c2)c1n[nH]c2c1nccc2
InChI InChI=1S/C22H16N4O/c27-20(15-5-2-1-3-6-15)12-14-8-9-16-13-19(24-18(16)11-14)22-21-17(25-26-22)7-4-10-23-21/h1-11,13,24H,12H2,(H,25,26)
InChI Key CDVMXMZPDJHSCC-UHFFFAOYSA-N
References
1. Herdemann M, Weber A, Jonveaux J, Schwoebel F, Stoeck M, Heit I. (2011)
Optimisation of ITK inhibitors through successive iterative design cycles.
Bioorg. Med. Chem. Lett., 21 (6): 1852-6. [PMID:21316219]