This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Itacitinib
- DrugBank Accession Number
- DB12154
- Background
Itacitinib has been used in trials studying the treatment of Melanoma, Carcinoma, Metastatic Cancer, Endometrial Cancer, and B-cell Malignancies, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Itacitinib (DB12154)
- Weight
- Average: 553.526
Monoisotopic: 553.196169049 - Chemical Formula
- C26H23F4N9O
- Synonyms
- Itacitinib
- External IDs
- INCB-039110
- INCB039110
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 Itacitinib adipate XZG407XE0Y 1334302-63-4 CEGWJIQFBNFMHQ-UHFFFAOYSA-N
Categories
- ATC Codes
- L04AA46 — Itacitinib
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyridinecarboxylic acids and derivatives
- Direct Parent
- Pyridinecarboxylic acids and derivatives
- Alternative Parents
- Pyrrolo[2,3-d]pyrimidines / N-acylpiperidines / Aminopiperidines / Pyrimidines and pyrimidine derivatives / Aryl fluorides / Vinylogous halides / Tertiary carboxylic acid amides / Pyrroles / Pyrazoles / Heteroaromatic compounds show 10 more
- Substituents
- 4-aminopiperidine / Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azetidine show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 19J3781LPM
- CAS number
- 1334298-90-6
- InChI Key
- KTBSXLIQKWEBRB-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)
- IUPAC Name
- 2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile
- SMILES
- FC1=C(N=CC=C1C(=O)N1CCC(CC1)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 53380437
- PubChem Substance
- 347828448
- ChemSpider
- 35033258
- BindingDB
- 246868
- ChEMBL
- CHEMBL3622820
- ZINC
- ZINC000118795962
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Graft-versus-host Disease (GVHD) 1 2 Active Not Recruiting Treatment Acute Leukemia / Hematologic and Lymphocytic Disorder / Myelodysplastic Syndrome / Primary Myelofibrosis (PMF) / Secondary Myelofibrosis 1 2 Active Not Recruiting Treatment Breast Cancer / Gastrointestinal Tract Cancer / Non-Small Cell Lung Cancer (NSCLC) / Other Cancers 1 2 Active Not Recruiting Treatment Chronic Graft-Versus-Host Disease 2 2 Completed Prevention Cytokine Release Syndrome 1 2 Completed Treatment Graft-versus-host Disease (GVHD) / Low Risk Acute Graft-versus-host Disease 1 2 Completed Treatment Myelofibrosis / Polycythemia Vera (PV) / Thrombocythemia 1 2 Completed Treatment Myeloproliferative Neoplasms (MPNs) 2 2 Completed Treatment Psoriasis Vulgaris (Plaque Psoriasis) 1 2 Completed Treatment Rheumatoid Arthritis 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 0.0232 mg/mL ALOGPS logP 2.35 ALOGPS logP 1.88 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 13.89 Chemaxon pKa (Strongest Basic) 6.68 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 119.62 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 146.86 m3·mol-1 Chemaxon Polarizability 51.98 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 21:29 / Updated at July 18, 2023 20:37