aplaviroc

Ligand id: 805

Name: aplaviroc

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 119.41
Molecular weight 577.32
XLogP 6.12
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
International Nonproprietary Names
INN number INN
8708 aplaviroc
Synonyms
AK-602 | GW 873140 | GW873140A
Database Links
CAS Registry No. 461443-59-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1255794
GtoPdb PubChem SID 135649948
PubChem CID 3001322
Search Google for chemical match using the InChIKey GWNOTCOIYUNTQP-FQLXRVMXSA-N
Search Google for chemicals with the same backbone GWNOTCOIYUNTQP
Search PubMed clinical trials aplaviroc
Search PubMed titles aplaviroc
Search PubMed titles/abstracts aplaviroc
Search UniChem for chemical match using the InChIKey GWNOTCOIYUNTQP-FQLXRVMXSA-N
Search UniChem for chemicals with the same backbone GWNOTCOIYUNTQP
Wikipedia Aplaviroc
Comments
Aplaviroc was being investigated in clinical trial as a potential treatment for HIV infection. Concerns over liver toxicity [3] and low efficacy [1] lead to termination of the development project.