compound 4g [PMID: 21316219]

Ligand id: 8211

Name: compound 4g [PMID: 21316219]

Structure and Physico-chemical Properties

2D Structure
Calculated 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

Molecular properties generated using the CDK
Classification
Compound class Synthetic organic
IUPAC Name
2-[(2Z)-2-(1,2-dihydropyrazolo[4,3-b]pyridin-3-ylidene)indol-6-yl]-1-phenylethanone
Comments
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).
Database Links
ChEMBL Ligand CHEMBL1684662
GtoPdb PubChem SID 249565891
PubChem CID 53322294
Search Google for chemical match using the InChIKey CDVMXMZPDJHSCC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CDVMXMZPDJHSCC
Search UniChem for chemical match using the InChIKey CDVMXMZPDJHSCC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CDVMXMZPDJHSCC