Soquelitinib

CAT: 0127-BUP21035-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP21035-05Size:100 mg

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CAS Number

2226636-04-8

Synonyms

CPI818 | CPI-818

Purity

=98%

Smiles

C(=O)(C1=C(OC)C=C(C)C(SC=2SC(NC(=O)C3CC3)=NC2)=C1)N4C[C@@H](C)N(C(C=C)=O)CCC4

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 Number	2226636-04-8
PubChem CID	134517711
IUPAC Name	N-[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 Formula	C25H30N4O4S2
Molecular Weight	514.7
XLogP	3.8
Topological Polar Surface Area	145
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	35
Formal Charge	0
Complexity	810

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

CAS: 2226636-04-8

CID: 134517711

Formula: C25H30N4O4S2

MW: 514.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	514.7
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	514.17084780
Monoisotopic Mass	514.17084780
Topological Polar Surface Area	145 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	810
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
BA8984-5	Soquelitinib

Soquelitinib

Chemical Information

Alternative Products

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