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Chemistry

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Also known as: Bi-853520, In10018, Chembl3657311, Schembl12135026, Bdbm134067, Ex-a6297

Molecular Formula

C₂₈H₂₈F₄N₆O₄

Molecular Weight

588.6 g/mol

InChI Key

ULMMVBPTWVRPSI-UHFFFAOYSA-N

FDA UNII

C57O858DKU

Protein Tyrosine Kinase 2 Inhibitor IN10018 is an orally bioavailable inhibitor of the non-receptor, cytoplasmic tyrosine kinase protein tyrosine kinase 2 (focal adhesion kinase 1; FAK1; FAK: PTK2) with potential antineoplastic activity. Upon oral administration, IN10018 targets and inhibits, in an adenosine triphosphate (ATP)-competitive manner, PTK2. This prevents PTK2-mediated downstream signaling and inhibits migration, proliferation, invasion, and survival in PTK2-overexpressing tumor cells. The cytoplasmic tyrosine kinase PTK2, a signal transducer for integrins overexpressed in various tumor cell types, is involved in tumor cell invasion, migration and proliferation.

1 2D Structure

Ifebemtinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

2.1.2 InChI

InChI=1S/C28H28F4N6O4/c1-37-9-7-16(8-10-37)34-24(39)17-11-22(41-3)20(12-19(17)29)35-27-33-13-18(28(30,31)32)25(36-27)42-21-6-4-5-15-14-38(2)26(40)23(15)21/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,34,39)(H,33,35,36)

2.1.3 InChI Key

ULMMVBPTWVRPSI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)N(C5)C)C(F)(F)F)OC

2.2 Other Identifiers

2.2.1 UNII

C57O858DKU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Bi-853520

2. In10018

3. Chembl3657311

4. Schembl12135026

5. Bdbm134067

6. Ex-a6297

7. Bi853520

8. In-10018

9. Hy-122844

10. Cs-0089968

11. Us8846689, 69

12. 1227948-82-4

13. 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1h-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-n-(1-methylpiperidin-4-yl)benzamide

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₈F₄N₆O₄
Molecular Weight	588.6 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	109
Heavy Atom Count	42
Formal Charge	0
Complexity	954
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