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Soquelitinib

CAT: 0957-E4699-02Size: 25 mgDry Ice: NoHazardous: No
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Description
Interleukin‐2‐inducible T‐cell kinase (ITK)
CAS Number
2226636-04-8
Synonyms
CPI-818
Molecular Formula
C25H30N4O4S2 2530442

Chemical Information

Soquelitinib

Soquelitinib is an orally available, small-molecule, irreversible inhibitor of interleukin-2 inducible T-cell kinase (ITK) with potential immunomodulatory and antineoplastic activities. Upon oral administration, soquelitinib selectively and covalently binds to the cysteine residue at position 442 (CYS-442) of ITK, thereby disrupting ITK-mediated signal transduction, while sparing tyrosine-protein kinase TXK (resting lymphocyte kinase, RLK) activity. This may abrogate T-cell receptor (TCR) signaling through ITK and inhibit TCR-induced proliferation of malignant T-cells. Additionally, inhibiting ITK activation may prevent the upregulation of GATA-3, a transcription factor that drives T-helper 2 (Th2) cell differentiation and is overexpressed in certain T-cell lymphomas. Thus, selective inhibition of ITK may inhibit Th2 responses without affecting T-helper 1 (Th1)-dependent immunity. ITK, a member of the Tec family of non-receptor protein tyrosine kinases plays a significant role in the T-cell development, differentiation and production of pro-inflammatory cytokines.

CAS Number2226636-04-8
PubChem CID134517711
IUPAC NameN-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
Molecular FormulaC25H30N4O4S2
Molecular Weight514.7
XLogP3.8
Topological Polar Surface Area145
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity810
SMILES
C[C@@H]1CN(CCCN1C(=O)C=C)C(=O)C2=C(C=C(C(=C2)SC3=CN=C(S3)NC(=O)C4CC4)C)OC
InChI
InChI=1S/C25H30N4O4S2/c1-5-21(30)29-10-6-9-28(14-16(29)3)24(32)18-12-20(15(2)11-19(18)33-4)34-22-13-26-25(35-22)27-23(31)17-7-8-17/h5,11-13,16-17H,1,6-10,14H2,2-4H3,(H,26,27,31)/t16-/m1/s1
InChIKey
KNCWSXRTKLTULH-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of Soquelitinib
CAS: 2226636-04-8
CID: 134517711
Formula: C25H30N4O4S2
MW: 514.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.7
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass514.17084780
Monoisotopic Mass514.17084780
Topological Polar Surface Area145 Ų
Heavy Atom Count35
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T87429-01Soquelitinib

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