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Also known as: 1862226-99-0, Orb3028365, Schembl17443358, Gtpl13919, Ex-a12416, Compound 27 [wo2016008433]

Molecular Formula

C₂₉H₃₄N₄O₄

Molecular Weight

502.6 g/mol

InChI Key

DWZXYPARIPYQKS-UHFFFAOYSA-N

Clifutinib is an orally bioavailable, selective, small molecule inhibitor of FMS-like tyrosine kinase 3 (FLT3; CD135; STK1; FLK2), with potential antineoplastic activity. Upon oral administration, clifutinib targets, binds to and inhibits the activity of FLT3. This inhibits the proliferation of FLT3-expressing cancer cells. FLT3, a class III receptor tyrosine kinase (RTK), is overexpressed or mutated in most B-lineage neoplasms and in acute myeloid leukemias.

1 2D Structure

Clifutinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea

2.1.2 InChI

InChI=1S/C29H34N4O4/c1-29(2,3)26-21-27(32-37-26)31-28(34)30-24-11-7-22(8-12-24)5-6-23-9-13-25(14-10-23)36-18-4-15-33-16-19-35-20-17-33/h7-14,21H,4,15-20H2,1-3H3,(H2,30,31,32,34)

2.1.3 InChI Key

DWZXYPARIPYQKS-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1862226-99-0

2. Orb3028365

3. Schembl17443358

4. Gtpl13919

5. Ex-a12416

6. Compound 27 [wo2016008433]

7. Compound 9e [pmid: 40213868]

8. 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]urea

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₄N₄O₄
Molecular Weight	502.6 g/mol
XLogP3	5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	88.9
Heavy Atom Count	37
Formal Charge	0
Complexity	766
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

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