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Compound InformationSONAR Target prediction
Name:

AZITHROMYCIN

Unique Identifier:SPE01503679
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C38H72N2O12
Molecular Weight:676.413 g/mol
X log p:-2.25  (online calculus)
Lipinksi Failures1
TPSA78.93
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:14
Rotatable Bond Count:7
Canonical Smiles:CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)
(O)CC(C)CN(C)C(C)C(O)C1(C)O
Therapeutics:antibacterial
Generic_name:Azithromycin
Chemical_iupac_name:11-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-2-ethyl-3,4,10-trihydroxy-13-(5
-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-a
zacyclopentadecan-15-one
Drug_type:Approved Drug
Pharmgkb_id:PA448519
Kegg_compound_id:C06838
Drugbank_id:APRD00397
Melting_point:113-115 oC
H2o_solubility:slight
Logp:2.461
Isoelectric_point:8.74
Cas_registry_number:83905-01-5
Drug_category:Anti-bacterial Agents; Other Macrolides; ATC:J01FA10
Indication:For the treatment of patients with mild to moderate infections caused by susceptible
strains of the designated microorganisms in the specific conditions: H. influenzae,
M.catarrhalis, S.pneumoniae, C.pneumoniae, .M.pneumoniae, S.pyogenes, S.aureus,
S.agal
Pharmacology:Azithromycin, a semisynthetic antibiotic belonging to the macrolide subgroup of
azalides, is used to treat STDs due to chlamydia and gonorrhea, community-acquired
pneumonia, pelvic inflammatory disease, pediatric otitis media and pharyngitis, and
Mycobacterium avium complex (MAC) in patients with advanced HIV disease.
Similar in structure to erythromycin. azithromycin reaches higher intracellular
concentrations than erythromycin, increasing its efficacy and duration of action.
Mechanism_of_action:Azithromycin binds to the 50S subunit of the 70S bacterial ribosomes, and therefore
inhibits RNA-dependent protein synthesis in bacterial cells.
Organisms_affected:Enteric bacteria and other eubacteria

Found: 114 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [114]
Species: 4932
Condition: BY4741-3rd
Replicates: 2
Raw OD Value: r im 0.8850±0.0176777
Normalized OD Score: sc h 0.9728±0.00862465
Z-Score: -0.8886±0.300531
p-Value: 0.384916
Z-Factor: -11.3011
Fitness Defect: 0.9547
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:8|C6
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.09499999999999999±0.00750
Plate DMSO Control (-):0.9550000000000001±0.01739
Plate Z-Factor:0.9367
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DBLink | Rows returned: 92 Next >> 
2269 11-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4
,6-dimethyl-oxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
55185 (2R,3R,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-2-et
hyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-
heptamethyl-1-oxa-6-azacyclopentadecan-15-one
370511 (4R,5R,14R)-11-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy
-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
441190 (2R,3R,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-2-et
hyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-
heptamethyl-1-oxa-6-azacyclopentadecan-15-one dihydrate
447043 (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-
2-ethyl-3,4,10-trihydroxy-13-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,6,8,10,12
,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
456416 (2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-2-ethyl-3,4,10
-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azac
yclopentadecan-15-one

internal high similarity DBLink | Rows returned: 0

nonactive | Cluster 14145 | Additional Members: 11 | Rows returned: 102 Next >> 
SPE01504144 0.320754716981132
Prest923 0.320754716981132
SPE01503276 0.264705882352941
Prest1046 0.264705882352941
SPE01500279 0.221052631578947
SPE01501176 0.195652173913043

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