ROXITHROMYCIN

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Synonyms
Status
Molecule Category UNKNOWN
ATC J01FA06
UNII 21KOF230FA

Structure

InChI Key RXZBMPWDPOLZGW-XMRMVWPWSA-N
Smiles 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
Assay Description Organism Bioactivity Reference
Antiproliferative effect against primary human osteoblasts assessed as BrdU incorporation into DNA after 48 hrs Homo sapiens 70.0 ug.mL-1
Inhibition of metabolic activity in primary human osteoblasts assessed as MTT reduction after 48 hrs Homo sapiens 210.0 ug.mL-1
Antiproliferative effect against MG63 cells assessed as BrdU incorporation into DNA after 48 hrs after 48 hrs Homo sapiens 180.0 ug.mL-1
Inhibition of metabolic activity in MG63 cells assessed as MTT reduction after 48 hrs Homo sapiens 110.0 ug.mL-1
Antiproliferative effect against HeLa cells after 48 hrs Homo sapiens 160.0 ug.mL-1
Inhibition of metabolic activity in HeLa cells assessed as MTT reduction after 48 hrs Homo sapiens 90.0 ug.mL-1
DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin) Rattus norvegicus 989.0 nM DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin) Rattus norvegicus 548.0 nM
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 91.33 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 77.16 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 17.55 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.09 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.09 %

Environmental Exposure

Environmental Exposure Map
Countries
Vietnam

Cross References

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