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Identification
Name1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine
Accession NumberDB02177  (EXPT01986)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 479.571
Monoisotopic: 479.175301062
Chemical FormulaC25H27N4O4S
InChI KeyInChIKey=DMYWMMGDMOATRV-UHFFFAOYSA-N
InChI
InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32)
IUPAC Name
{5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso
SMILES
CCOC1=CC=CC=C1SC1=CC=C(C=C1[N](O)=O)C1=CC=NC(=C1)N1CCN(CC1)C(C)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPyridinylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Pyridinylpiperazine
  • 4-phenylpyridine
  • Diarylthioether
  • Dialkylarylamine
  • Thiophenol ether
  • Phenol ether
  • Aminopyridine
  • Alkyl aryl ether
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Acetamide
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Carboxamide group
  • Azacycle
  • N-organohydroxylamine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9862
Blood Brain Barrier+0.7941
Caco-2 permeable-0.5876
P-glycoprotein substrateSubstrate0.7569
P-glycoprotein inhibitor IInhibitor0.5618
P-glycoprotein inhibitor IIInhibitor0.6623
Renal organic cation transporterNon-inhibitor0.6831
CYP450 2C9 substrateNon-substrate0.7815
CYP450 2D6 substrateNon-substrate0.7973
CYP450 3A4 substrateSubstrate0.5612
CYP450 1A2 substrateNon-inhibitor0.8081
CYP450 2C9 inhibitorNon-inhibitor0.5304
CYP450 2D6 inhibitorNon-inhibitor0.8899
CYP450 2C19 inhibitorNon-inhibitor0.6216
CYP450 3A4 inhibitorInhibitor0.8313
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.896
Ames testAMES toxic0.5904
CarcinogenicityNon-carcinogens0.6741
BiodegradationNot ready biodegradable0.9916
Rat acute toxicity2.6547 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8461
hERG inhibition (predictor II)Inhibitor0.7837
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0177 mg/mLALOGPS
logP2.94ALOGPS
logS-4.4ALOGPS
pKa (Strongest Acidic)14.08ChemAxon
pKa (Strongest Basic)6.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area102.18 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity135.44 m3·mol-1ChemAxon
Polarizability51.66 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Integrin alpha-L/beta-2 is a receptor for ICAM1, ICAM2, ICAM3 and ICAM4. It is involved in a variety of immune phenomena including leukocyte-endothelial cell interaction, cytotoxic T-cell mediated killing, and antibody dependent killing by granulocytes and monocytes.
Gene Name:
ITGAL
Uniprot ID:
P20701
Molecular Weight:
128768.495 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17