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2D Structure
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

2D Structure

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 Weight 588.6 g/mol
Molecular Formula C28H28F4N6O4
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area109
Heavy Atom Count42
Formal Charge0
Complexity954
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1