Irdabisant
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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
- Irdabisant
- DrugBank Accession Number
- DB12900
- Background
Irdabisant has been used in trials studying Cognitive Impairment.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 313.401
Monoisotopic: 313.179026993 - Chemical Formula
- C18H23N3O2
- Synonyms
- CEP-26401
- Irdabisant
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 phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyridazines and derivatives
- Direct Parent
- Phenylpyridazines
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Pyridazinones / Alkyl aryl ethers / N-alkylpyrrolidines / Heteroaromatic compounds / Trialkylamines / Lactams / Azacyclic compounds / Organic oxides show 1 more
- Substituents
- Alkyl aryl ether / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Monocyclic benzene moiety show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- WH7ISP34KA
- CAS number
- 1005402-19-6
- InChI Key
- XUKROCVZGZNGSI-CQSZACIVSA-N
- InChI
- InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1
- IUPAC Name
- 6-(4-{3-[(2R)-2-methylpyrrolidin-1-yl]propoxy}phenyl)-2,3-dihydropyridazin-3-one
- SMILES
- C[C@@H]1CCCN1CCCOC1=CC=C(C=C1)C1=NNC(=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25070031
- PubChem Substance
- 347829052
- ChemSpider
- 25991416
- BindingDB
- 50350021
- ChEMBL
- CHEMBL1829335
- ZINC
- ZINC000068250418
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Not Available Cognitive Impairment (CI) 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 0.0675 mg/mL ALOGPS logP 2.52 ALOGPS logP 1.81 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.43 Chemaxon pKa (Strongest Basic) 9.57 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 53.93 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 92.01 m3·mol-1 Chemaxon Polarizability 35.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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 splash10-01u0-9717000000-639c3e7e816c7ab8c3d3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03ec-8389000000-b3282d49a4580e7ffb45 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-08i9-1192000000-cfe4d021576c16a817ea Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01p9-2972000000-cfc1a9b05cb404f224bb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-003i-7890000000-7d4444a3de55825720b9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0079-0930000000-e9533bc41e0bc3027c5d 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]- 192.5243633 predictedDarkChem Lite v0.1.0 [M-H]- 175.5135 predictedDeepCCS 1.0 (2019) [M+H]+ 193.0866633 predictedDarkChem Lite v0.1.0 [M+H]+ 177.8715 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.1314633 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.61664 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:07 / Updated at February 21, 2021 18:54