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Also known as: Ebopiprant [inn], Obe022, Obe-022, Z1avz44tej, 2005486-31-5, (3s)-3-((2s)-3-((1,1'-biphenyl)-4-sulfonyl)-1,3-thiazolidine-2-carboxamido)-3-(4-fluorophenyl)propyl l-valinate

Molecular Formula

C₃₀H₃₄FN₃O₅S₂

Molecular Weight

599.7 g/mol

InChI Key

UUIBKACUTXYSAK-YCVJPRETSA-N

FDA UNII

Z1AVZ44TEJ

Ebopiprant is under investigation in clinical trial NCT03369262 (Poc Study of OBE022 in Threatened Preterm Labour).

1 2D Structure

Ebopiprant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate

2.1.2 InChI

InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/m0/s1

2.1.3 InChI Key

UUIBKACUTXYSAK-YCVJPRETSA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)OCCC(C1=CC=C(C=C1)F)NC(=O)C2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N

2.1.5 Isomeric SMILES

CC(C)[C@@H](C(=O)OCC[C@@H](C1=CC=C(C=C1)F)NC(=O)[C@H]2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N

2.2 Other Identifiers

2.2.1 UNII

Z1AVZ44TEJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (s)-2-amino-3-methyl-butyric Acid (s)-3-(((s)-3-(biphenyl-4-sulfonyl)-thiazolidine-2-carbonyl)-amino)-3-(4-fluoro-phenyl)-propyl Ester

2. Obe022

2.3.2 Depositor-Supplied Synonyms

1. Ebopiprant [inn]

2. Obe022

3. Obe-022

4. Z1avz44tej

5. 2005486-31-5

6. (3s)-3-((2s)-3-((1,1'-biphenyl)-4-sulfonyl)-1,3-thiazolidine-2-carboxamido)-3-(4-fluorophenyl)propyl L-valinate

7. [(3s)-3-(4-fluorophenyl)-3-[[(2s)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2s)-2-amino-3-methylbutanoate

8. L-valine, (3s)-3-((((2s)-3-((1,1'-biphenyl)-4-ylsulfonyl)-2-thiazolidinyl)carbonyl)amino)-3-(4-fluorophenyl)propyl Ester

9. Unii-z1avz44tej

10. Ebopiprant [who-dd]

11. Chembl3975522

12. Schembl18055682

13. Bdbm244799

14. Us9447055, I

15. Hy-112284

16. Cs-0044706

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₄FN₃O₅S₂
Molecular Weight	599.7 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Exact Mass	599.19239170 g/mol
Monoisotopic Mass	599.19239170 g/mol
Topological Polar Surface Area	153 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	956
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1