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Itacitinib (INCB39110) - 10mM in DMSO, high purity , CAS No.1334298-90-6, Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2

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I421265
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I421265-1ml
1ml
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$241.90

JAK Inhibitors

Basic Description

Synonyms 1334298-90-6 | Itacitinib (USAN/INN) | Itacitinib | BCP13794 | 1651228-00-0 | 2-[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 | HY-W018392 | 19J3781LPM
Specifications & Purity Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms Itacitinib(INCB39110) is an orally bioavailable inhibitor of Janus-associated kinase 1 (JAK1) with potential antineoplastic activity.
Storage Temp Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Inhibitor of Janus kinase 1;Inhibitor of Janus kinase 2
Product Description

Information

Itacitinib (INCB39110) Itacitinib(INCB39110) is an orally bioavailable inhibitor of Janus-associated kinase 1 (JAK1) with potential antineoplastic activity.

Targets

JAK1

In vitro

INCB039110 is a potent and selective inhibitor of JAK1, with >20 and >200-fold selectivity over JAK2 and JAK3, respectively. The activity against JAK1, 2, 3, and TYK2 are 2, 63, >2000, and 795 nM, respectively.

In vivo

INCB039110 blocks tumor growth in human pancreatic xenograft models in mice at clinically relevant doses, both as monotherapy and in combination with cytotoxic agents such as gemcitabine.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Pyridines and derivatives
Subclass Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes Not available
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  Amino acids and derivatives  Trialkylamines  Azetidines  Azacyclic compounds  Nitriles  Organofluorides  Alkyl fluorides  Organooxygen compounds  Hydrocarbon derivatives  Organic oxides  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Pyrrolo[2,3-d]pyrimidine - N-acyl-piperidine - Pyridine carboxylic acid or derivatives - Pyrrolopyrimidine - 4-aminopiperidine - Aryl fluoride - Aryl halide - Piperidine - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous halide - Pyrazole - Tertiary carboxylic acid amide - Pyrrole - Amino acid or derivatives - Azetidine - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Nitrile - Carbonitrile - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Amine - Organic oxide - Alkyl halide - Cyanide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organofluoride - Alkyl fluoride - Aromatic heteropolycyclic compound
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.
External Descriptors Not available

Product Properties

ALogP 1.6

Associated Targets(Human)

JAK1 Tclin Tyrosine-protein kinase JAK1 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
JAK2 Tclin Tyrosine-protein kinase JAK2 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

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)pyrazol-1-yl]azetidin-3-yl]acetonitrile
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
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
Isomeric 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
Alternate CAS 1651228-00-0,1334298-90-6
MeSH Entry Terms (1-(1-(3-Fluoro-2-(trifluoromethyl)isonicotinoyl)-4-piperidinyl)-3-(4-(1H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-azetidinyl)acetonitrile;itacitinib
Molecular Weight 553.51
Reaxy-Rn 21759601
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21759601&ln=

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 553.500 g/mol
XLogP3 1.600
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 11
Rotatable Bond Count 5
Exact Mass 553.196 Da
Monoisotopic Mass 553.196 Da
Topological Polar Surface Area 120.000 Ų
Heavy Atom Count 40
Formal Charge 0
Complexity 977.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

Reviews

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