roxithromycin

Ligand id: 1465

Name: roxithromycin

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 15
Hydrogen bond donors 5
Rotatable bonds 13
Topological polar surface area 216.89
Molecular weight 836.52
XLogP 1.74
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
Approved drug? Yes
IUPAC Name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
International Nonproprietary Names
INN number INN
5815 roxithromycin
Database Links
CAS Registry No. 80214-83-1
ChEMBL Ligand CHEMBL1214185
DrugBank Ligand DB00778
PharmGKB Drug PA164750505
PubChem CID 6915744
RCSB PDB Ligand ROX
Search Google for chemical match using the InChIKey RXZBMPWDPOLZGW-XMRMVWPWSA-N
Search Google for chemicals with the same backbone RXZBMPWDPOLZGW
Search PubMed clinical trials roxithromycin
Search PubMed titles roxithromycin
Search PubMed titles/abstracts roxithromycin
Wikipedia Roxithromycin
Comments
Roxithromycin has numerous chiral centres; therefore there are varying representations of its stereochemistry across other databases, and activity data on PubChem is spread across many different entires. The structure shown here matches the entry on PubChem with the highest number of same structure matches, and also matches the ChEMBL entry linked to above.