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Chemical structure of Soquelitinib

GC75429

Soquelitinib

Also known as 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

Soquelitinib (CPI-818) is an orally active and highly selective covalent interleukin-2-inducible kinase (ITK) inhibitor

ChemicalCAS2226636-04-8MW514.66FormulaC25H30N4O4S2
CAS number
2226636-04-8
Molecular weight
514.66
Formula
C25H30N4O4S2
Solubility
DMSO： ≥ 100 mg/mL (194·30 mM)
InChIKey
KNCWSXRTKLTULH-MRXNPFEDSA-N
Catalogue number
GC75429
Brand
GLPBIO
Computed properties PubChem CID 134517711 · XLogP 3.8 · TPSA 145 Ų · H-bond donors 1
XLogP
3.8
TPSA
145 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
7
Heavy atoms
35

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

Computed descriptors from PubChem (CID 134517711), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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