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CHEMISTRY
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DEVELOPMENTS

2 Drugs in Development

2 Drugs in Development

Synopsis

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Chemistry

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Also known as: Vepafestinib [inn], Lf333fk2v5, 2129515-96-2, Ex. cpd. 85, Unii-lf333fk2v5, Schembl19763887

Molecular Formula

C₂₆H₃₀N₆O₃

Molecular Weight

474.6 g/mol

InChI Key

SFXVRNLGOSAWIV-UHFFFAOYSA-N

FDA UNII

LF333FK2V5

Vepafestinib is an orally bioavailable selective inhibitor of wild-type, fusion products and mutated forms of the proto-oncogene receptor tyrosine kinase rearranged during transfection (RET), with potential antineoplastic activity. Upon oral administration, vepafestinib selectively binds to and inhibits the activity of RET. This results in an inhibition of cell growth of tumors cells that exhibit increased RET activity. RET overexpression, activating mutations, and fusions result in the upregulation and/or overactivation of RET tyrosine kinase activity in various cancer cell types; dysregulation of RET activity plays a key role in the development and progression of these cancers.

1 2D Structure

Vepafestinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(3-morpholin-4-ylprop-1-ynyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

2.1.2 InChI

InChI=1S/C26H30N6O3/c1-26(9-10-26)32-20(4-3-11-31-12-14-35-15-13-31)21(22-23(27)28-17-29-24(22)32)25(33)30-19-7-5-18(6-8-19)16-34-2/h5-8,17H,9-16H2,1-2H3,(H,30,33)(H2,27,28,29)

2.1.3 InChI Key

SFXVRNLGOSAWIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(CC1)N2C(=C(C3=C(N=CN=C32)N)C(=O)NC4=CC=C(C=C4)COC)C#CCN5CCOCC5

2.2 Other Identifiers

2.2.1 UNII

LF333FK2V5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Vepafestinib [inn]

2. Lf333fk2v5

3. 2129515-96-2

4. Ex. Cpd. 85

5. Unii-lf333fk2v5

6. Schembl19763887

7. Gtpl11678

8. Bdbm311633

9. Example 85 [us20180009818a1]

10. Hy-132846

11. Cs-0204154

12. 4-amino-n-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(3-morpholin-4-ylprop-1-ynyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₀N₆O₃
Molecular Weight	474.6 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	474.23793884 g/mol
Monoisotopic Mass	474.23793884 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	808
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