NAV

PAC-14028

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
3D
Similar Structures
Weight
Average: 491.48
Monoisotopic: 491.130203569
Chemical Formula
C21H22F5N3O3S
Synonyms
Not Available
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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 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
PubChem Compound
56649347
PubChem Substance
347828671
ChemSpider
32702202

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentAtopic Dermatitis1
2CompletedTreatmentAtopic Dermatitis2
2CompletedTreatmentPapulopustular Rosacea (PPR) / Rosacea Subtype 1 (Erythematotelangiectatic)1
2CompletedTreatmentRosacea1
2CompletedTreatmentSeborrheic Dermatitis1

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 Solubility0.00151 mg/mLALOGPS
logP4.34ALOGPS
logP3.67Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)9.24Chemaxon
pKa (Strongest Basic)1.74Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area88.16 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity113.19 m3·mol-1Chemaxon
Polarizability44.58 Å3Chemaxon
Number of Rings2Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0010900000-ae8bd8b01dec4bf5f512
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-0090800000-1f972066f709f2d8e309
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090500000-21e764a94d64ef92b44e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-2090500000-bc47c1d27c09c8360e66
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0974600000-cc037f3f0a49d10d8c05
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9151300000-e910def1156cbd087505
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]-207.93272
predicted
DeepCCS 1.0 (2019)
[M+H]+210.323
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.1364
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:21 / Updated at June 12, 2020 16:53