NAV

5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID

Identification

Generic Name
5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID
DrugBank Accession Number
DB07305
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 267.622
Monoisotopic: 266.993450014
Chemical Formula
C11H6ClNO5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidaseNot AvailableEscherichia coli (strain K12)
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
Not Available

Interactions

Drug Interactions
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Nitrobenzenes
Direct Parent
Nitrobenzenes
Alternative Parents
Furoic acids / Nitroaromatic compounds / Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Carboxylic acids / Organic oxoazanium compounds / Monocarboxylic acids and derivatives
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Substituents
Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / C-nitro compound / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Furan / Furoic acid
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HDIHNBCCQWMVBW-UHFFFAOYSA-N
InChI
InChI=1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)
IUPAC Name
5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid
SMILES
OC(=O)C1=CC=C(O1)C1=CC=C(C=C1Cl)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
763808
PubChem Substance
99443776
ChemSpider
667828
BindingDB
50175432
ChEMBL
CHEMBL199544
ZINC
ZINC000000238077
PDBe Ligand
A05
PDB Entries
2q95

Clinical Trials

Clinical Trials
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 Solubility0.0396 mg/mLALOGPS
logP2.89ALOGPS
logP2.8Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.13Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area93.58 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity61.84 m3·mol-1Chemaxon
Polarizability23.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9535
Blood Brain Barrier+0.7892
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.8769
P-glycoprotein inhibitor INon-inhibitor0.8438
P-glycoprotein inhibitor IINon-inhibitor0.8513
Renal organic cation transporterNon-inhibitor0.9334
CYP450 2C9 substrateNon-substrate0.7546
CYP450 2D6 substrateNon-substrate0.841
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.8088
CYP450 2C9 inhibitorNon-inhibitor0.624
CYP450 2D6 inhibitorNon-inhibitor0.9081
CYP450 2C19 inhibitorNon-inhibitor0.5759
CYP450 3A4 inhibitorNon-inhibitor0.963
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7063
Ames testAMES toxic0.8444
CarcinogenicityNon-carcinogens0.5207
BiodegradationNot ready biodegradable0.9453
Rat acute toxicity2.5578 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9424
hERG inhibition (predictor II)Non-inhibitor0.9297
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-MSsplash10-00kb-5960000000-3df32b7e1efb9a8cce13
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]-144.47661
predicted
DeepCCS 1.0 (2019)
[M+H]+147.56676
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.87868
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metalloaminopeptidase activity
Specific Function
Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
Gene Name
map
Uniprot ID
P0AE18
Uniprot Name
Methionine aminopeptidase
Molecular Weight
29330.585 Da
References
  1. 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 September 15, 2010 21:20 / Updated at June 12, 2020 16:52