ROXITHROMYCIN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: J01FA06
UNII: 21KOF230FA

Structure
InChI Key RXZBMPWDPOLZGW-XMRMVWPWSA-N
Smile CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H76N2O15
Molecular Weight 837.06
AlogP 2.21
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 216.89
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 58.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 77

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 80214-83-1
ChEBI 48935
ChEMBL CHEMBL1214185
DrugCentral 2410
FDA SRS 21KOF230FA
Guide to Pharmacology 1465
PDB ROX
PubChem 6915744
SureChEMBL SCHEMBL65985
ZINC ZINC000096006016
CONTENTS