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Compound InformationSONAR Target prediction
Name:

ADENOSINE

Unique Identifier:SPE01500107
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:254.138 g/mol
X log p:2.723  (online calculus)
Lipinksi Failures0
TPSA49.55
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:9
Rotatable Bond Count:2
Canonical Smiles:Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
Class:alkaloid
Source:widespread in living tissue
Therapeutics:antiarrhythmic, cardiac depressant
Generic_name:Adenosine
Chemical_iupac_name:2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Drug_type:Approved Drug
Pharmgkb_id:PA448049
Kegg_compound_id:C00212
Drugbank_id:APRD00132
Melting_point:235.5 oC
H2o_solubility:8230 mg/L
Logp:-2.115
Cas_registry_number:58-61-7
Mass_spectrum:http://webbook.nist.gov/cgi/cbook.cgi?Spec=C58617&Index=0&Type=Mass&Large=on
Drug_category:Vasodilator Agents; Antiarrhythmic Agents; Analgesics; Cardiac drugs; ATC:C01EB10
Indication:For controlling paroxysmal supraventricular tachycardia (PSVT). This drug can also
be used diagnostically for stable, wide complex tachyardias of unknown type.
Pharmacology:Adenosine is an endogenous nucleoside occurring in all cells of the body and is not
chemically related to other antiarrhythmic drugs. Adenosine is indicated for the
conversion to sinus rhythm of paroxysmal supraventricular tachycardia (PSVT),
including that associated with accessory bypass tracts (Wolff-Parkinson-White
Syndrome). Adenosine is antagonized competitively by methylxanthines such as
caffeine and theophylline, and potentiated by blockers of nucleoside transport such
as dipyridamole. Adenosine is not blocked by atropine.
Mechanism_of_action:Adenosine slows conduction time through the A-V node, can interrupt the reentry
pathways through the A-V node, and can restore normal sinus rhythm in patients with
paroxysmal supraventricular tachycardia (PSVT), including PSVT associated with
Wolff-Parkinson-White Syndrome.
Organisms_affected:Humans and other mammals

Found: 205 nonactive as graph: single | with analogs [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [205]
Species: 4932
Condition: pdr_yCG196
Replicates: 2
Raw OD Value: r im 0.7445±0.00636396
Normalized OD Score: sc h 1.0150±0.0156446
Z-Score: 0.5008±0.519421
p-Value: 0.639596
Z-Factor: -6.36574
Fitness Defect: 0.4469
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:1|F6
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.0885±0.00760
Plate DMSO Control (-):0.9339999999999999±0.01812
Plate Z-Factor:0.9212
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DBLink | Rows returned: 302 3 4 5 Next >> 
191 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
21704 (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
32326 (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol hydrate
60961 (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
96368 (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
102198 (3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

internal high similarity DBLink | Rows returned: 6
LOPAC 00050 0.9091
LOPAC 00014 0.9202
SPE01502238 0.9533
BTB 14111 0.9800
LOPAC 00011 1.0000
SPE01500609 1.0000

nonactive | Cluster 9750 | Additional Members: 25 | Rows returned: 202 3 4 Next >> 
LOPAC 00771 0.526315789473684
SPE01503416 0.508771929824561
LOPAC 01041 0.508771929824561
SPE01505705 0.477611940298508
SPE01505167 0.446428571428571
LOPAC 00464 0.436363636363636

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