maraviroc

Ligand id: 806

Name: maraviroc

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 63.05
Molecular weight 513.33
XLogP 7.43
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (EMA and FDA (2007))
IUPAC Name
4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
International Nonproprietary Names
INN number INN
8450 maraviroc
Synonyms
Celsentri® | Selzentry® | UK 427857 | UK-427,857
Database Links
CAS Registry No. 376348-65-1 (source: Scifinder)
DrugBank Ligand DB04835
PubChem CID 3002977
Search Google for chemical match using the InChIKey GSNHKUDZZFZSJB-HLMSNRGBSA-N
Search Google for chemicals with the same backbone GSNHKUDZZFZSJB
Search PubMed clinical trials maraviroc
Search PubMed titles maraviroc
Search PubMed titles/abstracts maraviroc
Search UniChem for chemical match using the InChIKey GSNHKUDZZFZSJB-HLMSNRGBSA-N
Search UniChem for chemicals with the same backbone GSNHKUDZZFZSJB
SynPHARM 2313 (in complex with CCR5)
Wikipedia Maraviroc
Comments
Maraviroc is a small molecule antagonist of the C-C chemokine receptor type 5 (CCR5) expressed on T cells.

The stereochemistry of maraviroc as specified by the PDB compound link varies from that specified in our structure and that of CID 3002977.The compound is represented on ChEMBL by CHEMBL1201187.