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Compound InformationSONAR Target prediction
Name:

DILTIAZEM HYDROCHLORIDE

Unique Identifier:SPE02300214
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:423.765 g/mol
X log p:17.157  (online calculus)
Lipinksi Failures1
TPSA84.38
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:6
Rotatable Bond Count:7
Canonical Smiles:Cl.COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O
Source:synthetic
Therapeutics:Ca channel blocker, coronary vasodilator
Generic_name:Diltiazem
Chemical_iupac_name:[2-(2-dimethylaminoethyl)-5-(4-methoxyphenyl)-3-oxo-6-thia-2-azabicyclo[5.4.0]undeca
-7,9,11-trien-4-yl]ethanoate
Drug_type:Approved Drug
Pharmgkb_id:PA449334
Kegg_compound_id:C06958
Drugbank_id:APRD00473
Melting_point:231oC
H2o_solubility:465 mg/L
Logp:3.141
Cas_registry_number:42399-41-7
Mass_spectrum:http://webbook.nist.gov/cgi/cbook.cgi?Spec=C42399417&Index=0&Type=Mass&Large=on
Drug_category:Vasodilator Agents; Cardiovascular Agents; Antihypertensive Agents; Calcium-channel
blocking agents; ATC:C08DB01
Indication:For the treatment of Hypertension
Pharmacology:Diltiazem, a benzothiazepine calcium-channel blocker, is used alone or with an
angiotensin-converting enzyme inhibitor, to treat hypertension, chronic stable
angina pectoris, and Prinzmetal-s variant angina. Diltiazem is similar to other
peripheral vasodilators. Diltiazem inhibits the influx of extra cellular calcium
across the myocardial and vascular smooth muscle cell membranes possibly by
deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering
with the release of calcium from the sarcoplasmic reticulum. The decrease in
intracellular calcium inhibits the contractile processes of the myocardial 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.
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, dilitiazem,
like verapamil, 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 and improved oxygen delivery to the myocardial
tissue.
Organisms_affected:Humans and other mammals

Found: 205 nonactive as graph: single | with analogs 2 3 4 5 6 7 8 9 10  Next >> [205]
Species: 4932
Condition: AAT2
Replicates: 2
Raw OD Value: r im 0.7233±0.0116673
Normalized OD Score: sc h 0.9742±0.00426823
Z-Score: -1.3680±0.19632
p-Value: 0.17542
Z-Factor: -2.08399
Fitness Defect: 1.7406
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:4|H8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.60 Celcius
Date:2008-04-08 YYYY-MM-DD
Plate CH Control (+):0.03925±0.00089
Plate DMSO Control (-):0.7198±0.01536
Plate Z-Factor:0.9260
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DBLink | Rows returned: 152 3 Next >> 
3075 2-[4-acetyloxy-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien-6-yl]ethyl-dimeth
yl-azanium
3076 [6-(2-dimethylaminoethyl)-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien-4-yl]
acetate
39186 [(3S,4S)-6-(2-dimethylaminoethyl)-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trie
n-4-yl] acetate
62920 [(3S,4S)-6-(2-dimethylaminoethyl)-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trie
n-4-yl] acetate hydrochloride
107891 [(3S,4S)-3-(4-methoxyphenyl)-6-(2-methylaminoethyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien-
4-yl] acetate
198106 [(3R,4R)-6-(2-dimethylaminoethyl)-3-(4-methoxyphenyl)-5-oxo-2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trie
n-4-yl] acetate hydrochloride

internal high similarity DBLink | Rows returned: 2
LOPAC 00205 1.0000
RJC 01224 1.0000

active | Cluster 6875 | Additional Members: 4 | Rows returned: 0

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