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Chemistry

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Also known as: Fexuprazan, 1902954-60-2, Dwp14012, Dwp-14012, Be52s2c1qt, 1-[5-(2,4-difluorophenyl)-1-(3-fluorobenzene-1-sulfonyl)-4-methoxy-1h-pyrrol-3-yl]-n-methylmethanamine

Molecular Formula

C₁₉H₁₇F₃N₂O₃S

Molecular Weight

410.4 g/mol

InChI Key

OUNXGNDVWVPCOL-UHFFFAOYSA-N

FDA UNII

BE52S2C1QT

Abeprazan is under investigation in clinical trial NCT04341454 (Study to Evaluate the Efficacy and Safety of DWP14012 in Patients With Acute or Chronic Gastritis).

1 2D Structure

Fexuprazan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine

2.1.2 InChI

InChI=1S/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3

2.1.3 InChI Key

OUNXGNDVWVPCOL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNCC1=CN(C(=C1OC)C2=C(C=C(C=C2)F)F)S(=O)(=O)C3=CC=CC(=C3)F

2.2 Other Identifiers

2.2.1 UNII

BE52S2C1QT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1h-pyrrole-3-methanamine, 5-(2,4-difluorophenyl)-1-((3-fluorophenyl)sulfonyl)-4-methoxy-n-methyl-

2. 5-(2,4-difluorophenyl)-1-((3-fluorophenyl)sulfonyl)-4-methoxy-n-methyl-1h-pyrrole-3-methanamine

3. Dwp-14012

4. Dwp14012

5. Fexuprazan

2.3.2 Depositor-Supplied Synonyms

1. Fexuprazan

2. 1902954-60-2

3. Dwp14012

4. Dwp-14012

5. Be52s2c1qt

6. 1-[5-(2,4-difluorophenyl)-1-(3-fluorobenzene-1-sulfonyl)-4-methoxy-1h-pyrrol-3-yl]-n-methylmethanamine

7. 1h-pyrrole-3-methanamine, 5-(2,4-difluorophenyl)-1-((3-fluorophenyl)sulfonyl)-4-methoxy-n-methyl-

8. 5-(2,4-difluorophenyl)-1-((3-fluorophenyl)sulfonyl)-4-methoxy-n-methyl-1h-pyrrole-3-methanamine

9. Abeprazan [inn]

10. Fexuprazan [inn]

11. Unii-be52s2c1qt

12. Chembl4594445

13. Schembl18196939

14. Glxc-25721

15. Hy-109079

16. Cs-0039254

17. 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-n-methylmethanamine

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₇F₃N₂O₃S
Molecular Weight	410.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	410.09119807 g/mol
Monoisotopic Mass	410.09119807 g/mol
Topological Polar Surface Area	68.7 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	618
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Gastrointestinal Agents

Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion. (See all compounds classified as Gastrointestinal Agents.)

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