NAV

Itacitinib

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
3D
Similar Structures
Weight
Average: 553.526
Monoisotopic: 553.196169049
Chemical Formula
C26H23F4N9O
Synonyms
  • Itacitinib
External IDs
  • INCB-039110
  • INCB039110
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Itacitinib adipateXZG407XE0Y1334302-63-4CEGWJIQFBNFMHQ-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
PubChem Compound
53380437
PubChem Substance
347828448
ChemSpider
35033258
BindingDB
246868
ChEMBL
CHEMBL3622820
ZINC
ZINC000118795962
PDBe Ligand
S4R
PDB Entries
8bxc

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentGraft-versus-host Disease (GVHD)1
2Active Not RecruitingTreatmentAcute Leukemia / Hematologic and Lymphocytic Disorder / Myelodysplastic Syndrome / Primary Myelofibrosis (PMF) / Secondary Myelofibrosis1
2Active Not RecruitingTreatmentBreast Cancer / Gastrointestinal Tract Cancer / Non-Small Cell Lung Cancer (NSCLC) / Other Cancers1
2Active Not RecruitingTreatmentChronic Graft-Versus-Host Disease / Myelofibrosis / Postlung Transplant (Bronchiolitis Obliterans)1
2CompletedPreventionCytokine Release Syndrome1

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 Solubility0.0232 mg/mLALOGPS
logP2.35ALOGPS
logP1.88Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.89Chemaxon
pKa (Strongest Basic)6.68Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area119.62 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity146.86 m3·mol-1Chemaxon
Polarizability51.98 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0udi-0002090000-ca9b04669186b8403c6e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0000090000-649ee71dfc1756fd31fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0101090000-b1bdbcd8b4e110b881f5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0200090000-9310020b8adef1c37ac6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0192160000-5122917dd74700cbc6e2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w99-0151090000-a7c753660db51b87bcef
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.57674
predicted
DeepCCS 1.0 (2019)
[M+H]+212.9723
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.92244
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:29 / Updated at September 28, 2023 05:47