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Compound InformationSONAR Target prediction
Name:

VERAPAMIL HYDROCHLORIDE

Unique Identifier:SPE02300307
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:451.753 g/mol
X log p:13.826  (online calculus)
Lipinksi Failures2
TPSA63.95
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:6
Rotatable Bond Count:13
Canonical Smiles:Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Source:synthetic
Therapeutics:adrenegic blocker, Ca channel blocker, coronary vasodilator, antiarrhythmic
Generic_name:Verapamil
Chemical_iupac_name:2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-(1-methyleth
yl)pentanenitrile
Drug_type:Approved Drug
Pharmgkb_id:PA451868
Kegg_compound_id:C07188
Drugbank_id:APRD00335
Melting_point:< 25 oC
H2o_solubility:4.47 mg/L
Logp:5.931
Isoelectric_point:8.92
Cas_registry_number:52-53-9
Mass_spectrum:http://webbook.nist.gov/cgi/cbook.cgi?Spec=C52539&Index=0&Type=Mass&Large=on
Drug_category:Vasodilator Agents; Antiarrhythmic Agents; Calcium-channel blocking agents;
ATC:C08DA01
Indication:For the treatment of hypertension and angina.
Pharmacology:Verapamil, a class IV antiarrhythmic agent, is used as a calcium-channel blocking
(CCB) agent for the treatment of angina, hypertension, and for supraventricular
tachyarrhythmias.
Mechanism_of_action:Possibly by deforming the channel, inhibiting ion-control gating mechanisms, and/or
interfering with the release of calcium from the sarcoplasmic reticulum, verapamil,
like diltiazem, inhibits the influx of extracellular calcium across both the
myocardial and vascular smooth muscle cell membranes. The resultant inhibition of
the contractile processes of the myocardial smooth muscle cells leads to dilation of
the coronary and systemic arteries,improved oxygen delivery to the myocardial
tissue, and decreased total peripheral resistance, systemic blood pressure, and
afterload.
Organisms_affected:Humans and other mammals

Found: 205 nonactive as graph: single | with analogs [1] << Back 61 62 63 64 65 66 67 68 69 70  Next >> [205]
Species: 4932
Condition: RAD23
Replicates: 2
Raw OD Value: r im 0.7185±0.00155563
Normalized OD Score: sc h 1.0165±0.000775724
Z-Score: 0.8474±0.0190335
p-Value: 0.396828
Z-Factor: -2.6472
Fitness Defect: 0.9243
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:23|E10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.10 Celcius
Date:2008-02-15 YYYY-MM-DD
Plate CH Control (+):0.040874999999999995±0.00105
Plate DMSO Control (-):0.6883±0.01765
Plate Z-Factor:0.9135
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DBLink | Rows returned: 172 3 Next >> 
2520 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
62969 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
hydrochloride
65808 (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
65832 2-(3,4-dimethoxyphenyl)-5-[2-(3-methoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
92305 (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
104972 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-yl-pentanenitrile

internal high similarity DBLink | Rows returned: 3
LOPAC 00208 0.9709
LOPAC 00242 1.0000
RJC 01232 1.0000

nonactive | Cluster 3209 | Additional Members: 11 | Rows returned: 4
LOPAC 00162 0.421052631578947
LOPAC 00208 0.180327868852459
LOPAC 00242 0
Prest440 0

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