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Chemistry

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Also known as: Srx246, 512784-93-9, Srx 246, 372x2p22uy, Dtxsid701032257, Refchem:185218

Molecular Formula

C₄₂H₄₉N₅O₅

Molecular Weight

703.9 g/mol

InChI Key

FJUKOXWSIGULLE-JVOQCOEYSA-N

FDA UNII

372X2P22UY

a V1a receptor antagonist; structure in first source

1 2D Structure

Srx-246

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[(1R)-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide

2.1.2 InChI

InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1

2.1.3 InChI Key

FJUKOXWSIGULLE-JVOQCOEYSA-N

2.2 Other Identifiers

2.2.1 UNII

372X2P22UY

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Srx246

2.3.2 Depositor-Supplied Synonyms

1. Srx246

2. 512784-93-9

3. Srx 246

4. 372x2p22uy

5. Dtxsid701032257

6. Refchem:185218

7. Dtxcid001517266

8. (alphar)-gamma-oxo-alpha-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-3-oxazolidinyl)-4-((1e)-2-phenylethenyl)-1-azetidinyl)-n-((1r)-1-phenylethyl)(1,4'-bipiperidine)-1'-butanamide

9. (1,4'-bipiperidine)-1'-butanamide, Gamma-oxo-alpha-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-3-oxazolidinyl)-4-((1e)-2-phenylethenyl)-1-azetidinyl)-n-((1r)-1-phenylethyl)-, (alphar)-

10. Gamma-oxo-alpha-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-3-oxazolidinyl)-4-((1e)-2-phenylethenyl)-1-azetidinyl)-n-((1r)-1-phenylethyl)-(alphar)-(1,4'-bipiperidine)-1'-butanamide

11. (2r)-4-oxo-2-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-((1e)-2-phenylethenyl)azetidin-1-yl)-n-((1s)-1-phenylethyl)-4-(4-(2-(piperidin-1-yl)ethyl)piperidin-1-yl)butanamide

12. Unii-372x2p22uy

13. Chembl395817

14. (2r)-4-oxo-2-[(3s,4r)-2-oxo-3-[(4s)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(e)-2-phenylethenyl]azetidin-1-yl]-n-[(1r)-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide

15. Orb1706602

16. Schembl14198966

17. Bdbm50202920

18. Ex-a12241

19. Nsc782566

20. Akos040742647

21. Nsc-782566

22. Da-58079

23. Ms-31178

24. Hy-105685

25. Cs-0026445

26. G17232

27. (.alpha.r)-.gamma.-oxo-.alpha.-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-3-oxazolidinyl)-4-((1e)-2-phenylethenyl)-1-azetidinyl)-n-((1r)-1-phenylethyl)(1,4'-bipiperidine)-1'-butanamide

28. (1,4'-bipiperidine)-1'-butanamide, .gamma.-oxo-.alpha.-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-3-oxazolidinyl)-4-((1e)-2-phenylethenyl)-1-azetidinyl)-n-((1r)-1-phenylethyl)-, (.alpha.r)-

29. .gamma.-oxo-.alpha.-((3s,4r)-2-oxo-3-((4s)-2-oxo-4-phenyl-3-oxazolidinyl)-4-((1e)-2-phenylethenyl)-1-azetidinyl)-n-((1r)-1-phenylethyl)-(.alpha.r)-(1,4'-bipiperidine)-1'-butanamide

30. 2(r)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(s)-(4(s)-phenyloxazolidin-2-on-3-yl)-4(r)-(2-styryl)azetidin-2-on-1-yl]acetic Acid N-[(r)-alpha-methylbenzyl]amide

2.4 Create Date

2009-11-19

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₄₉N₅O₅
Molecular Weight	703.9 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	103
Heavy Atom Count	52
Formal Charge	0
Complexity	1260
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antidiuretic Hormone Receptor Antagonists

Endogenous compounds and drugs that inhibit or block the activity of ANTIDUIRETIC HORMONE RECEPTORS.

Drugs in Development

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SRX 246

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