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Compound InformationSONAR Target prediction
Name:

(±)-Verapamil hydrochloride

Unique Identifier:LOPAC 00242
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C27ClH39N2O4
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
Class:Ca2+ Channel
Action:Modulator
Selectivity:L-type
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: 24 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [24]
Species: 4932
Condition: KRE1
Replicates: 2
Raw OD Value: r im 0.6167±0.0588313
Normalized OD Score: sc h 0.9643±0.0821989
Z-Score: -1.4602±3.457
p-Value: 0.162538
Z-Factor: -22.3494
Fitness Defect: 1.8168
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:16|D8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.90 Celcius
Date:2005-11-22 YYYY-MM-DD
Plate CH Control (+):0.0412±0.00267
Plate DMSO Control (-):0.616375±0.03257
Plate Z-Factor:0.8742
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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 0.9688
RJC 01232 1.0000
SPE02300307 1.0000

active | Cluster 3209 | Additional Members: 11 | Rows returned: 0

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