ASP-4058

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
ASP-4058
DrugBank Accession Number
DB11819
Background

ASP4058 has been used in trials studying Food Effect of ASP4058 and Pharmacokinetics of ASP4058.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 442.321
Monoisotopic: 442.08644462
Chemical Formula
C19H12F6N4O2
Synonyms
Not Available
External IDs
  • ASP4058

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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Asp 4058 Hydrochloride9Q305243EU952510-14-4KRUYZACYZSOZCV-FVGYRXGTSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxadiazoles
Direct Parent
Phenyloxadiazoles
Alternative Parents
Trifluoromethylbenzenes / Benzimidazoles / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Imidazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzimidazole / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
01J7526K2Q
CAS number
952565-91-2
InChI Key
NJNXCJPSMWKXHO-VIFPVBQESA-N
InChI
InChI=1S/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27)/t9-/m0/s1
IUPAC Name
5-{5-[3-(trifluoromethyl)-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
SMILES
C[C@H](OC1=CC=C(C=C1C(F)(F)F)C1=NC(=NO1)C1=CC=C2NC=NC2=C1)C(F)(F)F

References

General References
Not Available
PubChem Compound
16755143
PubChem Substance
347828166
ChemSpider
52085385

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableFood Effect of ASP4058 / Healthy Volunteers (HV) / Pharmacokinetics of ASP40581

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 Solubility0.0335 mg/mLALOGPS
logP4.63ALOGPS
logP5.54Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)11.51Chemaxon
pKa (Strongest Basic)5.48Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area76.83 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity118.4 m3·mol-1Chemaxon
Polarizability37.82 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-006x-0000900000-026765f63e9323caeea7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-2e556c16efa6e370e5e8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-feb130629200bf1fe5e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0947600000-035ac316e2a18e4be145
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0002900000-d47088e4258e14d72a66
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1910000000-0a4d3f05ef54e70fc37f
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]-187.3777
predicted
DeepCCS 1.0 (2019)
[M+H]+189.7357
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.0154
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:50 / Updated at June 12, 2020 16:53