compound 46c [PMID: 29350534]

Ligand id: 9883

Name: compound 46c [PMID: 29350534]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 49.42
Molecular weight 446.3
XLogP 4.88
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Comments
Compound 46c is a CXCR4 antagonist. It is a structural analogue of TIQ-15 [1]. CXCR4 antagonists are being developed for potential clinical utility as anti-cancer agents. Compared to TIQ-15, 46c has improved predicted intestinal permeability and reduced inhibition of CYP450 2D6, which is one of the most important hepatic drug-metabolising enzymes, and inhibition of which can cause adverse drug-drug interactions. These enhanced drug-like features make 46c a more suitable clinical lead than TIQ-15.
Database Links
GtoPdb PubChem SID 363894177
Search Google for chemical match using the InChIKey QPAGOTNPJABYCP-FITNPZAZSA-N
Search Google for chemicals with the same backbone QPAGOTNPJABYCP
Search UniChem for chemical match using the InChIKey QPAGOTNPJABYCP-FITNPZAZSA-N
Search UniChem for chemicals with the same backbone QPAGOTNPJABYCP