AFN-1252

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
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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 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 These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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
PubChem Compound
10407120
PubChem Substance
347828862
ChemSpider
8582558
BindingDB
50052244
ChEMBL
CHEMBL1652621
ZINC
ZINC000038795123

Clinical Trials

Clinical Trials

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 Solubility0.0427 mg/mLALOGPS
logP3.21ALOGPS
logP3.01Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.03Chemaxon
pKa (Strongest Basic)3.57Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area75.44 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity109.33 m3·mol-1Chemaxon
Polarizability41.48 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0229000000-175c6f4f2e2cb547afcd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-1419000000-34f7d41d69dfe7cb5d03
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0931000000-66ce923f0b62129f7553
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0592-1922000000-a7fc72cc681444b4fcba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-0903000000-2eb6bfd906837daf941a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pbc-4944000000-d185263c5597927d67aa
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]-206.2299351
predicted
DarkChem Lite v0.1.0
[M-H]-186.40092
predicted
DeepCCS 1.0 (2019)
[M+H]+206.7730351
predicted
DarkChem Lite v0.1.0
[M+H]+188.79648
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.9556351
predicted
DarkChem Lite v0.1.0
[M+Na]+194.89253
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:29 / Updated at June 12, 2020 16:53