NAV

AV-101

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
AV-101
DrugBank Accession Number
DB12878
Background

AV-101 has been used in trials studying the treatment of Neuropathic Pain.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 242.66
Monoisotopic: 242.0458199
Chemical Formula
C10H11ClN2O3
Synonyms
  • (2S)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid
  • 4-chlorokynurenine
  • L-4-chlorokynurenine
  • L-4-CL-KYN
External IDs
  • J578.071C
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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
Not Available
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Butyrophenones / L-alpha-amino acids / Aniline and substituted anilines / Aryl alkyl ketones / Benzoyl derivatives / Gamma-keto acids and derivatives / Chlorobenzenes / Beta-amino ketones / Aryl chlorides / Vinylogous amides
show 7 more
Substituents
Alkyl-phenylketone / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl alkyl ketone / Aryl chloride
show 23 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
77XLH9L40B
CAS number
153152-32-0
InChI Key
HQLHZNDJQSRKDT-QMMMGPOBSA-N
InChI
InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1
IUPAC Name
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid
SMILES
N[C@@H](CC(=O)C1=C(N)C=C(Cl)C=C1)C(O)=O

References

General References
Not Available
PubChem Compound
9859632
PubChem Substance
347829034
ChemSpider
8035331
ZINC
ZINC000006092007
Wikipedia
4-Chlorokynurenine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3RecruitingTreatmentPulmonary Arterial Hypertension (PAH)1
2CompletedTreatmentMajor Depressive Disorder (MDD)1
2Not Yet RecruitingTreatmentDrug Induced Dyskinesia / L-Dopa Causing Adverse Effects in Therapeutic Use / Parkinson's Disease (PD)1
2, 3RecruitingTreatmentPulmonary Arterial Hypertension (PAH)1
1CompletedTreatmentNeuropathic Pain1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.634 mg/mLALOGPS
logP-1.3ALOGPS
logP-1.3Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.92Chemaxon
pKa (Strongest Basic)8.96Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area106.41 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity59.86 m3·mol-1Chemaxon
Polarizability23.12 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f97-9610000000-50740e1f6cf2cbd0dbc4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000w-0920000000-03deb0e47945eac76e26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0g5c-1930000000-cf1ec038614209ffd974
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-a62ee6d860bda84e0253
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-8900000000-7317a76a6d49836fc5ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-3900000000-460db5b0dbeba75a9065
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-471ee82aa3c65434fd8d
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]-153.59279
predicted
DeepCCS 1.0 (2019)
[M+H]+155.98824
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.04393
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:58 / Updated at June 12, 2020 16:53