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Also known as: Plx-9486, 2roq545lag, Cgt9486, Plx 9486 [who-dd], 4,5-dimethyl-n-(2-phenyl-1h-pyrrolo[2,3-b]pyridin-5-yl)-1h-pyrazole-3-carboxamide, 1616385-51-3

Molecular Formula

C₁₉H₁₇N₅O

Molecular Weight

331.4 g/mol

InChI Key

NVSHVYGIYPBTEZ-UHFFFAOYSA-N

FDA UNII

2ROQ545LAG

Bezuclastinib is an orally bioavailable protein tyrosine kinase inhibitor of mutated forms of the tumor-associated antigen mast/stem cell factor receptor c-Kit (SCFR), with potential antineoplastic activity. Upon oral administration, bezuclastinib binds to and inhibits specific c-Kit mutants. This may result in an inhibition of tumor cell proliferation in cancer cell types that overexpress these c-Kit mutations. c-Kit, a transmembrane protein and receptor tyrosine kinase, is overexpressed in solid tumors and hematological malignancies; it plays a key role in the regulation of cell differentiation and proliferation.

1 2D Structure

Bezuclastinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide

2.1.2 InChI

InChI=1S/C19H17N5O/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24)

2.1.3 InChI Key

NVSHVYGIYPBTEZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(NN=C1C(=O)NC2=CN=C3C(=C2)C=C(N3)C4=CC=CC=C4)C

2.2 Other Identifiers

2.2.1 UNII

2ROQ545LAG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Plx-9486

2. 2roq545lag

3. Cgt9486

4. Plx 9486 [who-dd]

5. 4,5-dimethyl-n-(2-phenyl-1h-pyrrolo[2,3-b]pyridin-5-yl)-1h-pyrazole-3-carboxamide

6. 1616385-51-3

7. 3,4-dimethyl-n-(2-phenyl-1h-pyrrolo(2,3-b)pyridin-5-yl)-1h-pyrazole-5-carboxamide

8. 3,4-dimethyl-n-(2-phenyl-1h-pyrrolo[2,3-b]pyridin-5-yl)-1h-pyrazole-5-carboxamide

9. Unii-2roq545lag

10. Bezuclastinib [inn]

11. Schembl15824576

12. Gtpl11868

13. Plx9486

14. Bdbm392363

15. Cgt-9486

16. Ex-a5975

17. Us10301280, Compound P-2007

18. Us10301280, Compound P-2164

19. Hy-145557

20. Cs-0376032

21. 3,4-dimethyl-n-(2-phenyl-1h- Pyrrolo[2,3-b]pyridin-5-yl)-1h- Pyrazole-5-carboxamide

22. Wej

2.4 Create Date

2014-07-14

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₇N₅O
Molecular Weight	331.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	331.14331018 g/mol
Monoisotopic Mass	331.14331018 g/mol
Topological Polar Surface Area	86.5 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	480
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