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Also known as: Soquelitinib [usan], 6i5h17an3i, Schembl20161546, Cpi-596, Cpi-818, Bdbm497955

Molecular Formula

C₂₅H₃₀N₄O₄S₂

Molecular Weight

514.7 g/mol

InChI Key

KNCWSXRTKLTULH-MRXNPFEDSA-N

FDA UNII

6I5H17AN3I

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.

1 2D Structure

Soquelitinib

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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

2.1.3 InChI Key

KNCWSXRTKLTULH-MRXNPFEDSA-N

2.1.4 Canonical SMILES

CC1CN(CCCN1C(=O)C=C)C(=O)C2=C(C=C(C(=C2)SC3=CN=C(S3)NC(=O)C4CC4)C)OC

2.1.5 Isomeric 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

2.2 Other Identifiers

2.2.1 UNII

6I5H17AN3I

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Soquelitinib [usan]

2. 6i5h17an3i

3. Schembl20161546

4. Cpi-596

5. Cpi-818

6. Bdbm497955

7. Us11008314, Compound 44

8. Cpi-000818

9. Cp-000596

10. Hy-150298

11. Cs-0979221

12. 2226636-04-8

13. Cyclopropanecarboxamide, N-[5-[[5-[[(3r)-hexahydro-3-methyl-4-(1-oxo-2-propen-1-yl)-1h-1,4-diazepin-1-yl]carbonyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-

14. N-{5-[(5-{[(3r)-4-(prop-2-enoyl)-3-methyl-1,4-diazepan-1-yl]carbonyl}-4-methoxy-2-methylphenyl)sulfanyl]-1,3-thiazol-2-yl}cyclopropanecarboxamide

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₀N₄O₄S₂
Molecular Weight	514.7 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	145
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