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Modzatinib

CAT: 0013-GTR19263296-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263296-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Modzatinib (ITKkinase-IN-1) (compound I) is an inhibitor targeting ITK kinase with an IC50 of 8 nM in Jurkat cells, useful for researching inflammatory diseases. In hPBMC cells, it inhibits JAK3 with an IC50 of 23 nM (based on IL-2/pSTAT5 levels) and shows no inhibitory effect on JAK2.
CAS Number
2411407-25-3
Field of Research
Cardiovascular Research, Epigenetics & Chromatin, Signal Transduction, Stem Cell & Developmental Biology
Purity
99.15% (May vary between batches)
Smiles
N (C1=C2C (=CNC2=NC=N1) [C@@H]3C (F) (F) C3) [C@H]4CN (C (C=C) =O) [C@@H] (C) CC4
Molecular Formula
C18H21F2N5O
Molecular Weight
361.39
Storage Conditions
-20°C
Notes
For research use only.

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

Alternative Products

CatalogName
HY-174280-01Modzatinib

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