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1 Drugs in Development

1 Drugs in Development

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Chemistry

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Also known as: Tunlametinib [inn], If25nr1pv3, 1801756-06-8, Unii-if25nr1pv3, Hl085, Hl-085

Molecular Formula

C₁₆H₁₂F₂IN₃O₃S

Molecular Weight

491.3 g/mol

InChI Key

UFZJUVFSSINETF-UHFFFAOYSA-N

FDA UNII

IF25NR1PV3

Tunlametinib is an orally bioavailable inhibitor of mitogen-activated protein kinase kinase (MAP2K, MAPK/ERK kinase, or MEK), with potential antineoplastic activity. Upon administration, tunlametinib selectively binds to and inhibits the activity of MEK, preventing the activation of MEK-dependent effector proteins and transcription factors, which may result in the inhibition of growth factor-mediated cell signaling and tumor cell proliferation. MEK, a threonine/tyrosine kinase, plays a key role in the activation of the RAS/RAF/MEK/ERK pathway that regulates cell growth. This pathway is often dysregulated in a variety of tumor cell types through BRAF, KRAS and NRAS mutations.

1 2D Structure

Tunlametinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide

2.1.2 InChI

InChI=1S/C16H12F2IN3O3S/c17-10-5-8(19)1-2-11(10)21-14-9(16(24)22-25-4-3-23)6-12-15(13(14)18)20-7-26-12/h1-2,5-7,21,23H,3-4H2,(H,22,24)

2.1.3 InChI Key

UFZJUVFSSINETF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1I)F)NC2=C(C3=C(C=C2C(=O)NOCCO)SC=N3)F

2.2 Other Identifiers

2.2.1 UNII

IF25NR1PV3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tunlametinib [inn]

2. If25nr1pv3

3. 1801756-06-8

4. Unii-if25nr1pv3

5. Hl085

6. Hl-085

7. 4-fluoro-5-((2-fluoro-4-iodophenyl)amino)-n-(2-hydroxyethoxy)-6-benzothiazolecarboxamide

8. 6-benzothiazolecarboxamide, 4-fluoro-5-((2-fluoro-4-iodophenyl)amino)-n-(2-hydroxyethoxy)-

9. 4-fluoro-5-(2-fluoro-4-iodoanilino)-n-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide

10. Chembl5095241

11. Hl 085 [who-dd]

12. Schembl15129499

13. Gtpl11675

14. Hl 085

15. Ufzjuvfssinetf-uhfffaoysa-n

16. Akos040757035

17. Example 9 [wo2013107283a1]

18. Hy-132844

19. Cs-0204149

20. 4-fluoro-5-((2-fluoro-4-iodophenyl)amino)-n-(2-hydroxyethoxy)benzo[d]thiazole-6-carboxamide

2.4 Create Date

2013-08-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₂F₂IN₃O₃S
Molecular Weight	491.3 g/mol
XLogP3	4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	112
Heavy Atom Count	26
Formal Charge	0
Complexity	496
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1