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Itacitinib

CAT: 0804-HY-16997-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-16997-02Size:10 mg
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Description
Itacitinib (INCB039110) is an orally active and selective inhibitor of JAK1 with an IC50 of 2 nM for human JAK1. Itacitinib shows >20-fold selectivity for JAK1 over JAK2 and >100-fold over JAK3 and TYK2; Itacitinib is used in the research of myelofibrosis[1][2].
CAS Number
1334298-90-6
Product Name Alternative
INCB039110
UNSPSC
12352005
Hazard Statement
H301, H311, H331
Target
JAK
Type
Reference compound
Related Pathways
Epigenetics; JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; Stem Cell/Wnt
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Itacitinib.html
Purity
99.97
Solubility
DMSO : ≥ 30 mg/mL
Smiles
N#CCC1(N2N=CC(C3=C4C(NC=C4)=NC=N3)=C2)CN(C5CCN(C(C6=C(F)C(C(F)(F)F)=NC=C6)=O)CC5)C1
Molecular Formula
C26H23F4N9O
Molecular Weight
553.51
Precautions
H301, H311, H331
References & Citations
[1]Mascarenhas JO, et al. Primary analysis of a phase II open-label trial of INCB039110, a selective JAK1 inhibitor, in patients with myelofibrosis. Haematologica. 2017 Feb;102 (2) :327-335.|[2]Alain Lescoat, et al. Combined Anti-Fibrotic and Anti-Inflammatory Properties of JAK-inhibitors on Macrophages in Vitro and in Vivo: Perspectives for Scleroderma-Associated Interstitial Lung Disease. Biochem Pharmacol. 2020 Jun 17;114103.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 3
Isoform
JAK1

Chemical Information

Itacitinib

Itacitinib has been used in trials studying the treatment of Melanoma, Carcinoma, Metastatic Cancer, Endometrial Cancer, and B-cell Malignancies, among others.

CAS Number1334298-90-6
PubChem CID53380437
IUPAC Name2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
Molecular FormulaC26H23F4N9O
Molecular Weight553.5
XLogP1.6
Topological Polar Surface Area120
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity977
SMILES
C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)F
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)
InChIKey
KTBSXLIQKWEBRB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Itacitinib
CAS: 1334298-90-6
CID: 53380437
Formula: C26H23F4N9O
MW: 553.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.5
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass553.19616904
Monoisotopic Mass553.19616904
Topological Polar Surface Area120 Ų
Heavy Atom Count40
Formal Charge0
Complexity977
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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