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
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.
Database Links
CAS Registry No. 376348-65-1 (source: Scifinder)
DrugBank Ligand DB04835
GtoPdb PubChem SID 135650567
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