AV-101
Star1
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
- 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
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 9859632
- PubChem Substance
- 347829034
- ChemSpider
- 8035331
- ZINC
- ZINC000006092007
- Wikipedia
- 4-Chlorokynurenine
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Recruiting Treatment Pulmonary Arterial Hypertension (PAH) 1 2 Completed Treatment Major Depressive Disorder (MDD) 1 2 Not Yet Recruiting Treatment Drug Induced Dyskinesia / L-Dopa Causing Adverse Effects in Therapeutic Use / Parkinson's Disease (PD) 1 2, 3 Recruiting Treatment Pulmonary Arterial Hypertension (PAH) 1 1 Completed Treatment Neuropathic Pain 1
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
Property Value Source Water Solubility 0.634 mg/mL ALOGPS logP -1.3 ALOGPS logP -1.3 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 0.92 Chemaxon pKa (Strongest Basic) 8.96 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.41 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 59.86 m3·mol-1 Chemaxon Polarizability 23.12 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f97-9610000000-50740e1f6cf2cbd0dbc4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000w-0920000000-03deb0e47945eac76e26 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0g5c-1930000000-cf1ec038614209ffd974 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-a62ee6d860bda84e0253 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-8900000000-7317a76a6d49836fc5ac Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-3900000000-460db5b0dbeba75a9065 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-471ee82aa3c65434fd8d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.59279 predictedDeepCCS 1.0 (2019) [M+H]+ 155.98824 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.04393 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:58 / Updated at June 12, 2020 16:53