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Modzatinib

CAT: 0804-HY-174280-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-174280-02Size:10 mg
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Description
Modzatinib (ITK kinase-IN-1) (compound I) is an inhibitor targeting ITK kinase (IC50=8 nM, Jurkat cells) and can be used to study inflammatory diseases. Modzatinib has an IC50 of 23 nM for JAK3 in hPBMC cells (based on IL-2/pSTAT5 levels), wihout inhibitory effect against JAK2[1].
CAS Number
2411407-25-3
Product Name Alternative
ITK kinase-IN-1
UNSPSC
12352005
Target
Itk; JAK
Related Pathways
Epigenetics; JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; Stem Cell/Wnt
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Smiles
FC(F)(C1)[C@H]1C2=CNC3=NC=NC(N[C@H]4CN([C@H](CC4)C)C(C=C)=O)=C23
Molecular Formula
C18H21F2N5O
Molecular Weight
361.39
References & Citations
[1]FRATTINI, et al.Pyrrolopyrimidine compositions in combination with ITK kinase inhibitors for treating inflammatory conditions. World Intellectual Property Organization, WO2024102778 A1. 2024-05-16.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
JAK3

Chemical Information

Modzatinib
CAS Number2411407-25-3
PubChem CID146343907
IUPAC Name1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
Molecular FormulaC18H21F2N5O
Molecular Weight361.4
XLogP2.9
Topological Polar Surface Area73.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity574
SMILES
C[C@H]1CC[C@H](CN1C(=O)C=C)NC2=NC=NC3=C2C(=CN3)[C@H]4CC4(F)F
InChI
InChI=1S/C18H21F2N5O/c1-3-14(26)25-8-11(5-4-10(25)2)24-17-15-12(13-6-18(13,19)20)7-21-16(15)22-9-23-17/h3,7,9-11,13H,1,4-6,8H2,2H3,(H2,21,22,23,24)/t10-,11+,13+/m0/s1
InChIKey
KULMFWJHZABAFA-DMDPSCGWSA-N
Chemical Structure
2D Structure
2D structure of Modzatinib
CAS: 2411407-25-3
CID: 146343907
Formula: C18H21F2N5O
MW: 361.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass361.17141663
Monoisotopic Mass361.17141663
Topological Polar Surface Area73.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19263296-01Modzatinib

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