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Compound InformationSONAR Target prediction
Name:

Nifedipine

Unique Identifier:Prest357
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C17H18N2O6
Molecular Weight:328.192 g/mol
X log p:8.766  (online calculus)
Lipinksi Failures1
TPSA95.74
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:6
Canonical Smiles:[O-][N+](=O)c1ccccc1C1C(=C(C)NC(C)=C1C(=O)OC)C(=O)OC
Generic_name:Nifedipine
Chemical_iupac_name:dimethyl2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Drug_type:Approved Drug
Pharmgkb_id:PA450631
Kegg_compound_id:C07266
Drugbank_id:APRD00590
Melting_point:172 - 174 oC
H2o_solubility:Insoluble
Logp:2.343
Cas_registry_number:21829-25-4
Drug_category:Tocolytic Agents; Vasodilator Agents; Calcium Channel Blockers; Dihydropyridines;
ATC:C08CA05
Indication:For the management of vasospastic angina, chronic stable angina and hypertension.
Pharmacology:Nifedipine, the prototype of the dihydropyridine class of calcium-channel
antagonists, is similar to other dihydropyridines including amlodipine, felodipine,
isradipine, and nicardipine. Nifedipine is used to treat Prinzmetal-s angina,
hypertension, and other vascular disorders such as Raynaud-s phenomenon. By blocking
the calcium channels, Nifedipine inhibits the spasm of the coronary artery and
dilates the systemic arteries, results in a increase of myocardial oxygen supply and
a decrease in systemic blood pressure.
Mechanism_of_action:Nifedipine inhibits the influx of extracellular calcium through myocardial and
vascular membrane pores by physically plugging the channel. The decrease in
intracellular calcium inhibits the contractile processes of smooth muscle cells,
causing dilation of the coronary and systemic arteries, increased oxygen delivery to
the myocardial tissue, decreased total peripheral resistance, decreased systemic
blood pressure, and decreased afterload.
Organisms_affected:Humans and other mammals

Found: 3 active as graph: single | with analogs 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 1677.0000±0
Normalized OD Score: sc h 0.8085±0
Z-Score: -4.3163±0
p-Value: 0.000015868
Z-Factor: -7.49465
Fitness Defect: 11.0512
Bioactivity Statement: Active
Experimental Conditions
Library:Prestwick
Plate Number and Position:1|G4
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.50 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):1020±963.92163
Plate DMSO Control (-):2084±569.64618
Plate Z-Factor:-4.4103
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DBLink | Rows returned: 3
4485 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
63011 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride
451023 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

internal high similarity DBLink | Rows returned: 0

nonactive | Cluster 5071 | Additional Members: 12 | Rows returned: 3
SPE01505390 0.228070175438597
SPE01500431 0
LOPAC 00213 0

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