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Compound InformationSONAR Target prediction
Name:

CLARITHROMYCIN

Unique Identifier:SPE01504231
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C38H69NO13
Molecular Weight:678.406 g/mol
X log p:-2.127  (online calculus)
Lipinksi Failures1
TPSA101.99
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:14
Rotatable Bond Count:8
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)
(CC(C)C(=O)C(C)C(O)C1(C)O)OC
Therapeutics:antibiotic
Generic_name:Clarithromycin
Chemical_iupac_name:6-(4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-14-ethyl-12,13-dihydr
oxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-7-methoxy-3,5,7,9,1
1,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
Drug_type:Approved Drug
Kegg_compound_id:C06912
Drugbank_id:APRD00181
Melting_point:217 - 220 oC
H2o_solubility:0.33 mg/L
Logp:2.69
Isoelectric_point:8.99
Cas_registry_number:81103-11-9
Drug_category:Anti-bacterial Agents; Other Macrolides; ATC:J01FA09
Indication:For the treatment of Bacterial infection of (Pharyngitis/Tonsillitis, sinusitis,
bronchitis, Pneumonia, Uncomplicated skin and skin structure infections ) caused by
H.influenzae, M.catarrhalis, M.pneumoniae, S.pneumoniae, C.pneumoniae (TWAR),
S.aureus, S. pyogenes, Mycobacterium avium and Mycobacterium intracellulare
Pharmacology:Clarithromycin, a macrolide antibiotic similar to erythromycin and azithromycin, is
effective against Mycobacterium avium complex (MAC) and is used for the treatment of
Helicobacter pylori-associated peptic ulcer disease, community-acquired
pneumonia, sinusitis, and chronic bronchitis. Clarithromycin is also used to treat
respiratory tract, sexually transmitted, otitis media, and AIDS-related infections.
Mechanism_of_action:Clarithromycin is first metabolized to 14-OH clarithromycin. Like other macrolides,
it then binds to the 50 S subunit of the 70 S ribosome of the bacteria, blocking
RNA-mediated bacterial protein synthesis. Clarithromycin also inhibits the hepatic
microsomal CYP3A4 isoenzyme and P-glycoprotein, an energy-dependent drug efflux
pump.
Organisms_affected:Enteric bacteria and other eubacteria

Found: 101 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [101]
Species: 4932
Condition: BCK1
Replicates: 2
Raw OD Value: r im 0.7511±0.00417193
Normalized OD Score: sc h 0.9706±0.00360453
Z-Score: -0.5757±0.080619
p-Value: 0.565476
Z-Factor: -1.52756
Fitness Defect: 0.5701
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:21|D6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.70 Celcius
Date:2006-03-24 YYYY-MM-DD
Plate CH Control (+):0.0377±0.00140
Plate DMSO Control (-):0.7372±0.02556
Plate Z-Factor:0.9319
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DBLink | Rows returned: 18<< Back 1 2 3
3086467 [(2S,3S,4R,6S)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2R,3S,4R,6S)-4-dimethylamino-3-hydroxy-6-meth
yl-oxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4-dimethylamino-5-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-12,13-dihydr
oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-4-yl]oxy]-3-hydroxy-2,4-dimethyl-oxan-4-yl]
acetate
4663848 6-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-
dimethyl-oxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
5284534 (3R,4S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-et
hyl-12,13-dihydroxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-7-methoxy-3,5,7,9,11
,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
5311050 (3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-et
hyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13
-hexamethyl-1-oxacyclotetradecane-2,10-dione
6426662 (3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,4R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl
-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-
oxacyclotetradecane-2,10-dione
15950098 (3R,4R,5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-di
methyl-oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-methylamino-oxan-2-yl]oxy-7-methoxy-3,5,7,9,1
1,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

internal high similarity DBLink | Rows returned: 1
SPE01500281 0.9604

active | Cluster 14145 | Additional Members: 11 | Rows returned: 1
SPE01501176 0.195652173913043

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