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Chemistry

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Also known as: 868046-19-9, Elsulfavirine [inn], Zc4cgo0rug, 2-fluorophenyl]acetamido}-, R-1206, 3-chlorobenzenesulfonyl)propanamide

Molecular Formula

C₂₄H₁₇BrCl₂FN₃O₅S

Molecular Weight

629.3 g/mol

InChI Key

ULTDEARCBRNRGR-UHFFFAOYSA-N

FDA UNII

ZC4CGO0RUG

Elsulfavirine is under investigation in clinical trial NCT03706898 (Study to Evaluate the Safety and PK of Elpida in Healthy Subjects and Patients With Hepatic Impairment and to Assess the Impact of Food Intake and Drug-Drug Interactions With Other Antiviral Drugs).

1 2D Structure

Elsulfavirine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide

2.1.2 InChI

InChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)

2.1.3 InChI Key

ULTDEARCBRNRGR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C#N)Cl)F)Cl

2.2 Other Identifiers

2.2.1 UNII

ZC4CGO0RUG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Elpida

2. N-(4-((2-(4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl)acetyl)amino)-3-chlorophenyl)sulfonylpropanamide

3. R-1206

4. R1206

2.3.2 Depositor-Supplied Synonyms

1. 868046-19-9

2. Elsulfavirine [inn]

3. Zc4cgo0rug

4. 2-fluorophenyl]acetamido}-

5. R-1206

6. 3-chlorobenzenesulfonyl)propanamide

7. N-((4-(2-(4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl)acetamido)-3-chlorophenyl)sulfonyl)propionamide

8. N-(4-{2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-

9. Benzeneacetamide, 4-bromo-3-(3-chloro-5-cyanophenoxy)-n-(2-chloro-4-(((1-oxopropyl)amino)sulfonyl)phenyl)-2-fluoro-

10. N-(4-((2-(4-bromo-3-(3-chloro-5-cyano-phenoxy)-2-fluoro-phenyl)acetyl)amino)-3-chloro-phenyl)sulfonylpropanamide

11. Unii-zc4cgo0rug

12. Elsulfavirine [who-dd]

13. Schembl1341521

14. Chembl4301163

15. At14358

16. Db14929

17. Hy-109056

18. Cs-0031646

19. N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₁₇BrCl₂FN₃O₅S
Molecular Weight	629.3 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	626.94334 g/mol
Monoisotopic Mass	626.94334 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	977
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

Anti-HIV Agents

Agents used to treat AIDS and/or stop the spread of the HIV infection. These do not include drugs used to treat symptoms or opportunistic infections associated with AIDS. (See all compounds classified as Anti-HIV Agents.)

Drugs in Development