Home | Screening data | Screen comparisons | Search for compounds | Structure search

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 191 192 193 194 195 196 197 198 199 200  Next >> [205]
Species: 4932
Condition: SWE1
Replicates: 2
Raw OD Value: r im 0.7095±0.0163342
Normalized OD Score: sc h 0.9799±0.000377346
Z-Score: -0.9536±0.0889287
p-Value: 0.341228
Z-Factor: -1.25195
Fitness Defect: 1.0752
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:17|G6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.40 Celcius
Date:2008-05-13 YYYY-MM-DD
Plate CH Control (+):0.040975±0.00255
Plate DMSO Control (-):0.6967249999999999±0.01707
Plate Z-Factor:0.9020
png
ps
pdf

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

Service provided by the Mike Tyers Laboratory