NAV

2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide

Identification

Generic Name
2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide
DrugBank Accession Number
DB03509
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 283.712
Monoisotopic: 283.051239664
Chemical Formula
C15H10ClN3O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 1Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
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AmbroxolThe risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinoxalines
Alternative Parents
Chlorobenzenes / Pyrazines / Aryl chlorides / Heteroaromatic compounds / Primary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organochlorides
show 2 more
Substituents
Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Chlorobenzene / Halobenzene / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
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

References

General References
Not Available
PubChem Compound
657038
PubChem Substance
46505127
ChemSpider
571257
BindingDB
27720
ZINC
ZINC000001489510
PDBe Ligand
CNQ
PDB Entries
1wok / 4tju

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0119 mg/mLALOGPS
logP2.69ALOGPS
logP2.79Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.1Chemaxon
pKa (Strongest Basic)0.24Chemaxon
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 RuleNoChemaxon
MDDR-like RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00lr-1290000000-da001741e4ac3bd742e4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0090000000-28c9914c9143633defc1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-9060000000-df47614f1b1804d6682a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0090000000-fb02b9da26124fd3d81d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1090000000-9989a96081658c1e269b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-88ac20b0789957031140
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-92a5988ad15e46310590
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.81349
predicted
DeepCCS 1.0 (2019)
[M+H]+166.20174
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.26492
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Poly [ADP-ribose] polymerase 1
Kind
Protein
Organism
Humans
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 ...
Gene Name
PARP1
Uniprot ID
P09874
Uniprot Name
Poly [ADP-ribose] polymerase 1
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52