ASP-4058
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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
- 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
- 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Asp 4058 Hydrochloride 9Q305243EU 952510-14-4 KRUYZACYZSOZCV-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
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Not Available Food Effect of ASP4058 / Healthy Volunteers (HV) / Pharmacokinetics of ASP4058 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 0.0335 mg/mL ALOGPS logP 4.63 ALOGPS logP 5.54 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 11.51 Chemaxon pKa (Strongest Basic) 5.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 76.83 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 118.4 m3·mol-1 Chemaxon Polarizability 37.82 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 splash10-006x-0000900000-026765f63e9323caeea7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-2e556c16efa6e370e5e8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-feb130629200bf1fe5e7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0947600000-035ac316e2a18e4be145 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0002900000-d47088e4258e14d72a66 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1910000000-0a4d3f05ef54e70fc37f 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]- 187.3777 predictedDeepCCS 1.0 (2019) [M+H]+ 189.7357 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.0154 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:50 / Updated at June 12, 2020 16:53