roxithromycin   Click here for help

GtoPdb Ligand ID: 1465

Synonyms: RU 28965
Approved drug PDB Ligand
roxithromycin is an approved drug
Compound class: Synthetic organic
Comment: Roxithromycin is a semisynthetic macrolide antibacterial compound, derived from erythromycin [1]. It 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 below.
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2D Structure
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Physico-chemical Properties
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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
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Isomeric SMILES COCCOCO/N=C/1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C
InChI InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
5815 roxithromycin
Synonyms Click here for help
RU 28965
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Roxithromycin
GPCRdb Ligand roxithromycin
Other databases
CAS Registry No. 80214-83-1
ChEMBL Ligand CHEMBL1214185
DrugBank Ligand DB00778
DrugCentral Ligand 2410
GtoPdb PubChem SID 135652712
PubChem CID 6915744
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
UniChem Compound Search for chemical match using the InChIKey RXZBMPWDPOLZGW-XMRMVWPWSA-N
UniChem Connectivity Search for chemical match using the InChIKey RXZBMPWDPOLZGW-XMRMVWPWSA-N
Wikipedia Roxithromycin