NAV

5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID

Identification

Generic Name
5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID
DrugBank Accession Number
DB07758
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 257.07
Monoisotopic: 255.969399472
Chemical Formula
C11H6Cl2O3
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 furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Furans
Sub Class
Furoic acid and derivatives
Direct Parent
Furoic acids
Alternative Parents
Dichlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives
Substituents
1,4-dichlorobenzene / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Furoic acid / Halobenzene
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ATAZLMGGQQLRBC-UHFFFAOYSA-N
InChI
InChI=1S/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
IUPAC Name
5-(2,5-dichlorophenyl)furan-2-carboxylic acid
SMILES
OC(=O)C1=CC=C(O1)C1=CC(Cl)=CC=C1Cl

References

General References
Not Available
PubChem Compound
736259
PubChem Substance
99444229
ChemSpider
643389
BindingDB
50175451
ChEMBL
CHEMBL370437
ZINC
ZINC000000156746
PDBe Ligand
FC2
PDB Entries
2evm

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 Solubility0.0312 mg/mLALOGPS
logP4.1ALOGPS
logP3.47Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.13Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.44 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity60.33 m3·mol-1Chemaxon
Polarizability23.51 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9723
Caco-2 permeable+0.6419
P-glycoprotein substrateNon-substrate0.8234
P-glycoprotein inhibitor INon-inhibitor0.9465
P-glycoprotein inhibitor IINon-inhibitor0.8854
Renal organic cation transporterNon-inhibitor0.9119
CYP450 2C9 substrateNon-substrate0.7849
CYP450 2D6 substrateNon-substrate0.9052
CYP450 3A4 substrateNon-substrate0.7385
CYP450 1A2 substrateNon-inhibitor0.5841
CYP450 2C9 inhibitorNon-inhibitor0.6429
CYP450 2D6 inhibitorNon-inhibitor0.944
CYP450 2C19 inhibitorNon-inhibitor0.7296
CYP450 3A4 inhibitorNon-inhibitor0.9384
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6955
Ames testNon AMES toxic0.9108
CarcinogenicityNon-carcinogens0.7512
BiodegradationNot ready biodegradable0.87
Rat acute toxicity2.8233 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9876
hERG inhibition (predictor II)Non-inhibitor0.9458
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-MSsplash10-001i-1940000000-24802e2b80c19d63e266
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-8ef4eb3e05d2feb50c73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-eb7e7b76d011f2707133
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0090000000-7db3d738d144940b0e9a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0290000000-38c42259f1e92d88957f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0900000000-98cafcf1049fb2bf9091
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00yv-0910000000-e9bab949ca456f401b85
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]-145.06902
predicted
DeepCCS 1.0 (2019)
[M+H]+147.46457
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.39294
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 21:25 / Updated at June 12, 2020 16:52