compound 7b [Haftchenary et al., 2013]

Ligand id: 8850

Name: compound 7b [Haftchenary et al., 2013]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 126.84
Molecular weight 629.26
XLogP 8.16
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]amino]-2-hydroxybenzoic acid
Database Links
ChEMBL Ligand CHEMBL1829872
PubChem CID 56680468
Search Google for chemical match using the InChIKey JOFDSYLCZIHGGO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JOFDSYLCZIHGGO
Search UniChem for chemical match using the InChIKey JOFDSYLCZIHGGO-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JOFDSYLCZIHGGO
Comments
Compound 7b was identified in a screening study to find inhibitors of the non-receptor type tyrosine phosphatase PTP1B (PTPN1; P18031) [1].