NAV

2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID

Identification

Generic Name
2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID
DrugBank Accession Number
DB07085
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 364.755
Monoisotopic: 364.062612858
Chemical Formula
C17H14ClFN2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailableHepatitis C virus subtype 1b
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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Acylaminobenzoic acid and derivatives
Alternative Parents
Alkyl-phenylketones / Alpha amino acid amides / Acetophenones / Anilides / Benzoic acids / Phenylalkylamines / Aniline and substituted anilines / Aryl alkyl ketones / N-arylamides / Benzoyl derivatives
show 15 more
Substituents
Acetophenone / Acylaminobenzoic acid or derivatives / Alkyl-phenylketone / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Anilide / Aniline or substituted anilines
show 35 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LBMZLHCAPBBOFS-UHFFFAOYSA-N
InChI
InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)
IUPAC Name
2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid
SMILES
CC(=O)C1=CC(F)=C(Cl)C=C1NCC(=O)NC1=CC=CC=C1C(O)=O

References

General References
Not Available
PubChem Compound
16221501
PubChem Substance
99443556
ChemSpider
17348782
ChEMBL
CHEMBL227745
ZINC
ZINC000028644885
PDBe Ligand
452
PDB Entries
2qe2

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 Solubility0.00543 mg/mLALOGPS
logP2.85ALOGPS
logP3.62Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.56Chemaxon
pKa (Strongest Basic)0.28Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area95.5 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity93.29 m3·mol-1Chemaxon
Polarizability34.59 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6443
Blood Brain Barrier+0.7853
Caco-2 permeable-0.6082
P-glycoprotein substrateSubstrate0.5495
P-glycoprotein inhibitor INon-inhibitor0.7123
P-glycoprotein inhibitor IINon-inhibitor0.9709
Renal organic cation transporterNon-inhibitor0.9354
CYP450 2C9 substrateNon-substrate0.7069
CYP450 2D6 substrateNon-substrate0.8547
CYP450 3A4 substrateNon-substrate0.5617
CYP450 1A2 substrateNon-inhibitor0.7854
CYP450 2C9 inhibitorNon-inhibitor0.6289
CYP450 2D6 inhibitorNon-inhibitor0.8415
CYP450 2C19 inhibitorInhibitor0.5071
CYP450 3A4 inhibitorNon-inhibitor0.8882
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5599
Ames testNon AMES toxic0.8154
CarcinogenicityNon-carcinogens0.6407
BiodegradationNot ready biodegradable0.9891
Rat acute toxicity2.2984 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9699
hERG inhibition (predictor II)Non-inhibitor0.7931
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-MSsplash10-000i-1934000000-3eb6fabd9e2459e2c9d3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mk-0039000000-171faff707a037fcc1e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fs-0569000000-2f4be811b8d2fedfeb3c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0369000000-3c22f62978a34a6ae16b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr2-0394000000-b929c7e4bc97af3653fa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0229-0924000000-b76f454db7b5b53d4c9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gc0-1945000000-7c4ce6bf31842efb0040
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]-177.01465
predicted
DeepCCS 1.0 (2019)
[M+H]+179.37267
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.7928
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Genome polyprotein
Kind
Protein
Organism
Hepatitis C virus subtype 1b
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q99AU2
Uniprot Name
Genome polyprotein
Molecular Weight
327008.345 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 21:18 / Updated at June 12, 2020 16:52