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Identification
Name2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide
Accession NumberDB03509  (EXPT00973)
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: 283.712
Monoisotopic: 283.051239664
Chemical FormulaC15H10ClN3O
InChI KeyInChIKey=FLYGLPYJEQPCFY-UHFFFAOYSA-N
InChI
InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
IUPAC Name
3-(4-chlorophenyl)quinoxaline-5-carboxamide
SMILES
NC(=O)C1=CC=CC2=NC=C(N=C12)C1=CC=C(Cl)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassQuinoxalines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Benzamide
  • Benzoyl
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • Pyrazine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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+1.0
Blood Brain Barrier+0.9778
Caco-2 permeable+0.5861
P-glycoprotein substrateNon-substrate0.7648
P-glycoprotein inhibitor INon-inhibitor0.8714
P-glycoprotein inhibitor IINon-inhibitor0.9424
Renal organic cation transporterNon-inhibitor0.8411
CYP450 2C9 substrateNon-substrate0.8873
CYP450 2D6 substrateNon-substrate0.8622
CYP450 3A4 substrateNon-substrate0.573
CYP450 1A2 substrateInhibitor0.8602
CYP450 2C9 inhibitorInhibitor0.6504
CYP450 2D6 inhibitorNon-inhibitor0.9534
CYP450 2C19 inhibitorNon-inhibitor0.5798
CYP450 3A4 inhibitorNon-inhibitor0.8837
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5414
Ames testNon AMES toxic0.5109
CarcinogenicityNon-carcinogens0.8733
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.0209 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9948
hERG inhibition (predictor II)Non-inhibitor0.7874
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 Solubility0.0119 mg/mLALOGPS
logP2.69ALOGPS
logP2.79ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.1ChemAxon
pKa (Strongest Basic)0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.87 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.1 m3·mol-1ChemAxon
Polarizability28.69 Å3ChemAxon
Number of Rings3ChemAxon
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:
Zinc ion binding
Specific Function:
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This modification follows DNA damages and appears as an obligatory step in a detection/signaling pathway leading to the reparation of DNA strand breaks. Mediates the poly(ADP-ribosyl)ation of APLF and CHFR...
Gene Name:
PARP1
Uniprot ID:
P09874
Molecular Weight:
113082.945 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 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21