This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- ABSK-091
- DrugBank Accession Number
- DB18442
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for ABSK-091 (DB18442)
- Weight
- Average: 463.582
Monoisotopic: 463.258339943 - Chemical Formula
- C26H33N5O3
- Synonyms
- Benzamide, n-(5-(2-(3,5-dimethoxyphenyl)ethyl)-1h-pyrazol-3-yl)-4-((3r,5s)-3,5-dimethyl-1-piperazinyl)-, rel-
- External IDs
- ABSK-091
- AZD 4547
- AZD-4547
- AZD4547
- KB-74810
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Phenylpiperazines
- Alternative Parents
- N-arylpiperazines / Aminobenzoic acids and derivatives / Dimethoxybenzenes / Benzamides / Phenoxy compounds / Dialkylarylamines / Aniline and substituted anilines / Benzoyl derivatives / Anisoles / Alkyl aryl ethers show 10 more
- Substituents
- Alkyl aryl ether / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Anisole / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide show 30 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrazoles, N-arylpiperazine, benzamides (CHEBI:63453)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 1035270-39-3
- InChI Key
- VRQMAABPASPXMW-HDICACEKSA-N
- InChI
- InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
- IUPAC Name
- N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
- SMILES
- COC1=CC(OC)=CC(CCC2=CC(NC(=O)C3=CC=C(C=C3)N3C[C@H](C)N[C@H](C)C3)=NN2)=C1
References
- General References
- Not Available
- External Links
- Not Available
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
Property Value Source logP 4.35 Chemaxon pKa (Strongest Acidic) 14.16 Chemaxon pKa (Strongest Basic) 8.97 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 91.51 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 136.91 m3·mol-1 Chemaxon Polarizability 53.72 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 splash10-03di-0000900000-8751712d2b43b3cb11d0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-0000900000-ddc098c83525a3995d5f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01x0-0000900000-b09fd659d1c06303ce00 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gx1-0000900000-69c56ab27e5d1e370549 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-0260900000-1f01484485e7ae8e37e4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0btc-3295500000-fba979662fc24691e600 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]- 239.7845925 predictedDarkChem Lite v0.1.0 [M-H]- 210.58626 predictedDeepCCS 1.0 (2019) [M+H]+ 240.3768925 predictedDarkChem Lite v0.1.0 [M+H]+ 212.98183 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.0495 predictedDeepCCS 1.0 (2019)
Drug created at September 23, 2023 01:18 / Updated at April 26, 2024 04:08