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Also known as: Vebreltinib, 1440964-89-5, Plb-1001, Apl-101, Vebreltinib [usan], Cbi-3103

Molecular Formula

C₂₀H₁₅F₃N₈

Molecular Weight

424.4 g/mol

InChI Key

QHXLXUIZUCJRKV-UHFFFAOYSA-N

FDA UNII

2WZP8A9VFN

Vebreltinib is an orally bioavailable inhibitor of the proto-oncogene c-Met (hepatocyte growth factor receptor; HGFR) with potential antineoplastic activity. Upon administration, vebreltinib selectively binds to c-Met, thereby inhibiting c-Met phosphorylation and disrupting c-Met signal transduction pathways. This may induce cell death in tumor cells overexpressing or expressing constitutively activated c-Met protein. c-Met, a receptor tyrosine kinase overexpressed or mutated in many tumor cell types, plays key roles in tumor cell proliferation, survival, invasion, metastasis, and tumor angiogenesis.

1 2D Structure

Vebreltinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(1-cyclopropylpyrazol-4-yl)-3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine

2.1.2 InChI

InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3

2.1.3 InChI Key

QHXLXUIZUCJRKV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=C2C=C(C(=CC2=N1)F)C(C3=NN=C4N3N=C(C=C4)C5=CN(N=C5)C6CC6)(F)F

2.2 Other Identifiers

2.2.1 UNII

2WZP8A9VFN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Vebreltinib

2. 1440964-89-5

3. Plb-1001

4. Apl-101

5. Vebreltinib [usan]

6. Cbi-3103

7. 2wzp8a9vfn

8. Cbt-101

9. 6-(1-cyclopropylpyrazol-4-yl)-3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine

10. 1,2,4-triazolo(4,3-b)pyridazine, 6-(1-cyclopropyl-1h-pyrazol-4-yl)-3-(difluoro(6- Fluoro-2-methyl-2h-indazol-5-yl)methyl)-

11. 6-(1-cyclopropyl-1h-pyrazol-4-yl)-3-(difluoro(6-fluoro-2-methyl-2h-indazol-5- Yl)methyl)-1,2,4-triazolo(4,3-b)pyridazine

12. Unii-2wzp8a9vfn

13. Vebreltinib [inn]

14. Bozitinib (plb-1001)

15. Vebreltinib [who-dd]

16. Chembl4650443

17. Schembl15594471

18. Gtpl11677

19. Plb1001

20. Bdbm107096

21. Ex-a5644

22. S6762

23. Who 11677

24. Hy-125017

25. Cs-0088607

26. Us9695175, 44

27. A937089

28. Plb-1001;t-101; Apl-101; Cbi-3103

29. 6-(1-cyclopropyl-1h-pyrazol-4-yl)-3-(difluoro(6-fluoro-2-methyl-2h-indazol-5-yl)methyl)-[1,2,4]triazolo[4,3-b]pyridazine

2.4 Create Date

2013-12-23

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₅F₃N₈
Molecular Weight	424.4 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	424.13717700 g/mol
Monoisotopic Mass	424.13717700 g/mol
Topological Polar Surface Area	78.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	681
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