AFN-1252
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- AFN-1252
- DrugBank Accession Number
- DB12658
- Background
AFN-1252 has been used in trials studying the treatment of Cellulitis, Burn Infection, Wound Infection, Cutaneous Abscess, and Skin and Subcutaneous Tissue Bacterial Infections.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 375.428
Monoisotopic: 375.158291548 - Chemical Formula
- C22H21N3O3
- Synonyms
- Not Available
- External IDs
- API 1252
- API-1252
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 naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Naphthyridines
- Direct Parent
- Naphthyridines
- Alternative Parents
- Benzofurans / Pyridines and derivatives / Imidolactams / Benzenoids / Tertiary carboxylic acid amides / Heteroaromatic compounds / Furans / Secondary carboxylic acid amides / Lactams / Oxacyclic compounds show 5 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzofuran / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Furan / Heteroaromatic compound / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T3O718IKKM
- CAS number
- 620175-39-5
- InChI Key
- QXTWSUQCXCWEHF-JXMROGBWSA-N
- InChI
- InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
- IUPAC Name
- (2E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
- SMILES
- CN(CC1=C(C)C2=CC=CC=C2O1)C(=O)\C=C\C1=CC2=C(NC(=O)CC2)N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10407120
- PubChem Substance
- 347828862
- ChemSpider
- 8582558
- BindingDB
- 50052244
- ChEMBL
- CHEMBL1652621
- ZINC
- ZINC000038795123
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Burn Infection / Cellulitis / Cutaneous Abscess / Skin and Subcutaneous Tissue Bacterial Infections / Wound Infections 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 0.0427 mg/mL ALOGPS logP 3.21 ALOGPS logP 3.01 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 12.03 Chemaxon pKa (Strongest Basic) 3.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 75.44 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 109.33 m3·mol-1 Chemaxon Polarizability 41.48 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0229000000-175c6f4f2e2cb547afcd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dj-1419000000-34f7d41d69dfe7cb5d03 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0931000000-66ce923f0b62129f7553 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0592-1922000000-a7fc72cc681444b4fcba Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-0903000000-2eb6bfd906837daf941a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pbc-4944000000-d185263c5597927d67aa 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]- 206.2299351 predictedDarkChem Lite v0.1.0 [M-H]- 186.40092 predictedDeepCCS 1.0 (2019) [M+H]+ 206.7730351 predictedDarkChem Lite v0.1.0 [M+H]+ 188.79648 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.9556351 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.89253 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:29 / Updated at June 12, 2020 16:53