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Also known as: Pat-1251, 2007885-39-2, Y3hmf6g24b, [3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3r,4r)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone, (3-((4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)((3r,4r)-3-fluoro-4-hydroxy-1-pyrrolidinyl)methanone, 2098884-52-5

Molecular Formula

C₁₈H₁₇F₄N₃O₃

Molecular Weight

399.3 g/mol

InChI Key

ODGXXYXJORZPHE-ZIAGYGMSSA-N

FDA UNII

Y3HMF6G24B

LOXL2 Inhibitor GB2064 is an orally available, small-molecule, irreversible inhibitor of lysyl oxidase homolog 2 (lysyl oxidase-like protein 2; LOXL2) with potential antifibrotic activity. Upon oral administration, the aminomethyl pyridine moiety of LOXL2 inhibitor GB2064 interacts with the active site of LOXL2 to form a pseudo-irreversible inhibitory complex, thereby inhibiting the catalytic activity of LOXL2. LOXL2, a secreted glycoprotein, catalyzes the post-translational oxidative deamination of lysine residues on target proteins, including collagen and elastin, leading to the formation of deaminated lysine (allysine). Condensation with other allysines or lysines drives the formation of inter- and intramolecular cross-linkages that impact remodeling of the extracellular matrix (ECM), potentially leading to fibrosis. Inhibition of LOXL2, which is often upregulated in fibrotic tissue, may reduce fibrosis in certain chronic fibrotic diseases.

1 2D Structure

PAT-1251

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone

2.1.2 InChI

InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1

2.1.3 InChI Key

ODGXXYXJORZPHE-ZIAGYGMSSA-N

2.1.4 Canonical SMILES

C1C(C(CN1C(=O)C2=CC(=CC=C2)OC3=CC(=CC(=N3)C(F)(F)F)CN)F)O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H](CN1C(=O)C2=CC(=CC=C2)OC3=CC(=CC(=N3)C(F)(F)F)CN)F)O

2.2 Other Identifiers

2.2.1 UNII

Y3HMF6G24B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Pat-1251

2. 2007885-39-2

3. Y3hmf6g24b

4. [3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3r,4r)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone

5. (3-((4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)((3r,4r)-3-fluoro-4-hydroxy-1-pyrrolidinyl)methanone

6. 2098884-52-5

7. Methanone, (3-((4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)((3r,4r)-3-fluoro-4-hydroxy-1-pyrrolidinyl)-

8. Chembl4116649

9. Schembl18072268

10. Us10774069, Compound 1

11. Bdbm461421

12. Ex-a2634

13. Hy-107422

14. Cs-0028450

15. J3.653.610a

16. [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridyl]oxy]phenyl][(3r,4r)-3-fluoro-4-hydroxy-1-pyrrolidinyl]methanone

17. Rel-(3-((4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)((3r,4r)-3-fluoro-4-hydroxypyrrolidin-1-yl)methanone

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₇F₄N₃O₃
Molecular Weight	399.3 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	399.12060406 g/mol
Monoisotopic Mass	399.12060406 g/mol
Topological Polar Surface Area	88.7 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	551
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1