PAC-14028
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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
- PAC-14028
- DrugBank Accession Number
- DB12428
- Background
PAC-14028 has been used in trials studying the treatment of Skin Pruritus, Papulopustular Rosacea, and Erythematotelangiectatic Rosacea.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 491.48
Monoisotopic: 491.130203569 - Chemical Formula
- C21H22F5N3O3S
- Synonyms
- Not Available
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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Sulfanilides
- Direct Parent
- Sulfanilides
- Alternative Parents
- Fluorobenzenes / Pyridines and derivatives / Organosulfonamides / Organic sulfonamides / Aryl fluorides / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organonitrogen compounds show 5 more
- Substituents
- Alkyl fluoride / Alkyl halide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3VF7K7Z10B
- CAS number
- 1005168-10-4
- InChI Key
- UKGJZDSUJSPAJL-YPUOHESYSA-N
- InChI
- InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1
- IUPAC Name
- (2E)-N-[(1R)-1-(3,5-difluoro-4-methanesulfonamidophenyl)ethyl]-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
- SMILES
- CCCC1=C(\C=C\C(=O)N[C@H](C)C2=CC(F)=C(NS(C)(=O)=O)C(F)=C2)C=CC(=N1)C(F)(F)F
References
- General References
- Not Available
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Atopic Dermatitis 1 2 Completed Treatment Atopic Dermatitis 2 2 Completed Treatment Papulopustular Rosacea (PPR) / Rosacea Subtype 1 (Erythematotelangiectatic) 1 2 Completed Treatment Rosacea 1 2 Completed Treatment Seborrheic Dermatitis 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 0.00151 mg/mL ALOGPS logP 4.34 ALOGPS logP 3.67 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 9.24 Chemaxon pKa (Strongest Basic) 1.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 88.16 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 113.19 m3·mol-1 Chemaxon Polarizability 44.58 Å3 Chemaxon Number of Rings 2 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0010900000-ae8bd8b01dec4bf5f512 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-0090800000-1f972066f709f2d8e309 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090500000-21e764a94d64ef92b44e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-2090500000-bc47c1d27c09c8360e66 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0974600000-cc037f3f0a49d10d8c05 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-9151300000-e910def1156cbd087505 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]- 207.93272 predictedDeepCCS 1.0 (2019) [M+H]+ 210.323 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.1364 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:21 / Updated at June 12, 2020 16:53