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Also known as: 1388803-90-4, Sco-088, K0706, K-0706, Vodobatinib [usan], N8q12ku2sw

Molecular Formula

C₂₇H₂₀ClN₃O₂

Molecular Weight

453.9 g/mol

InChI Key

ZQOBVMHBVWNVBG-UHFFFAOYSA-N

FDA UNII

N8Q12KU2SW

Vodobatinib is an orally bioavailable, Bcr-Abl tyrosine kinase inhibitor (TKI), with potential antineoplastic activity. Upon administration, vodobatinib selectively targets and binds to the Bcr-Abl fusion oncoprotein, including various Bcr-Abl mutant forms, such as those with the 'gatekeeper' resistance mutation T315I. This inhibits proliferation of Bcr-Abl-expressing tumor cells. The Bcr-Abl fusion protein is an aberrantly activated tyrosine kinase produced by certain leukemia cells. T315I, an amino acid substitution where threonine (T) has been mutated to isoleucine (I) at position 315 in the tyrosine-protein kinase ABL1 portion of the Bcr-Abl fusion protein, plays a key role in resistance to certain chemotherapeutic agents and its expression is associated with poor prognosis.

1 2D Structure

Vodobatinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide

2.1.2 InChI

InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)

2.1.3 InChI Key

ZQOBVMHBVWNVBG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=CC=C1)Cl)C(=O)NNC(=O)C2=CC(=C(C=C2)C)C#CC3=CC4=CC=CC=C4N=C3

2.2 Other Identifiers

2.2.1 UNII

N8Q12KU2SW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1388803-90-4

2. Sco-088

3. K0706

4. K-0706

5. Vodobatinib [usan]

6. N8q12ku2sw

7. Vodobatinib (usan)

8. 2-chloro-6-methyl-n'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide

9. 2-chloro-6-methyl-n'-(4-methyl-3-(quinolin-3-ylethynyl)benzoyl)benzohydrazide

10. 4-methyl-3-quinolin-3-ylethynylbenzoic Acid N'-(2-chloro-6-methylbenzoyl) Hydrazide

11. Vodobatinib [inn]

12. Unii-n8q12ku2sw

13. Sunk706

14. Vodobatinib [who-dd]

15. Sco088

16. Sun-k706

17. Chembl4130229

18. Schembl15363815

19. Gtpl11191

20. Glxc-26172

21. Ex-a6146

22. Bdbm50590370

23. Who 11506

24. Akos040759561

25. Ms-28258

26. Hy-137460

27. Cs-0138668

28. D11786

29. F88789

30. 2-chloro-6-methyl-n'-(4-methyl-3-(2-(quinolin-3-yl)ethynyl)benzoyl)benzohydrazide

31. 4-methyl-3-quinolin-3-yl-ethynyl Benzoic Acid N'-(2-chloro-6-methylbenzoyl)hydrazide

32. Benzoic Acid, 2-chloro-6-methyl-, 2-(4-methyl-3-(2-(3-quinolinyl)ethynyl)benzoyl)hydrazide

2.4 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₀ClN₃O₂
Molecular Weight	453.9 g/mol
XLogP3	6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	71.1
Heavy Atom Count	33
Formal Charge	0
Complexity	774
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