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Chemistry

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Also known as: 195733-43-8, Atrasentan hcl, Atrasentan (hydrochloride), Atrasentan hydrochloride [usan], Abbot-147627, E4g31x93za

Molecular Formula

C₂₉H₃₉ClN₂O₆

Molecular Weight

547.1 g/mol

InChI Key

IJFUJIFSUKPWCZ-SQMFDTLJSA-N

FDA UNII

E4G31X93ZA

A pyrrolidine and benzodioxole derivative that acts a RECEPTOR, ENDOTHELIN A antagonist. It has therapeutic potential as an antineoplastic agent and for the treatment of DIABETIC NEPHROPATHIES.

1 2D Structure

Atrasentan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride

2.1.2 InChI

InChI=1S/C29H38N2O6.ClH/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20;/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34);1H/t23-,27-,28+;/m1./s1

2.1.3 InChI Key

IJFUJIFSUKPWCZ-SQMFDTLJSA-N

2.1.4 Canonical SMILES

CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4.Cl

2.1.5 Isomeric SMILES

CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4.Cl

2.2 Other Identifiers

2.2.1 UNII

E4G31X93ZA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (11c)abt-627

2. 2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(((dibutylamino)carbonyl)methyl)pyrrolidine-3-carboxylic Acid

3. A 127722

4. A 127722.5

5. A 147627

6. A-127722

7. A-127722.5

8. A-147627

9. A127722

10. A127722.5

11. A147627

12. Abt 627

13. Abt-627

14. Abt627

15. Atrasentan

16. Xinlay

2.3.2 Depositor-Supplied Synonyms

1. 195733-43-8

2. Atrasentan Hcl

3. Atrasentan (hydrochloride)

4. Atrasentan Hydrochloride [usan]

5. Abbot-147627

6. E4g31x93za

7. 3-pyrrolidinecarboxylicacid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2r,3r,4s)-

8. 195733-43-8 (hcl)

9. A-147627.1

10. Atrasentan Hydrochloride (usan)

11. Abbott 147627

12. Unii-e4g31x93za

13. (2r,3r,4s)-1-((dibutylcarbamoyl)methyl)-2-(p-methoxyphenyl)-4-(3,4-(methylenedioxy)phenyl)-3-pyrrolidinecarboxylic Acid, Monohydrochloride

14. (2r,3r,4s)-4-(benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic Acid Hydrochloride

15. (2r,3r,4s)-4-(benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic Acid Hydrochloride.

16. A 147627.1

17. D03009

18. (2r,3r,4s)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic Acid Hydrochloride

19. Chembl2106068

20. Dtxsid20173240

21. Ex-a4175

22. Atrasentan Hydrochloride [mi]

23. Hy-15403a

24. Mfcd13194884

25. Cs-1373

26. Atrasentan Hydrochloride [mart.]

27. Atrasentan Hydrochloride [who-dd]

28. Bs-16407

29. Atrasentan Hydrochloride, >=98% (hplc)

30. D82853

31. 733a438

32. A930316

33. Abt-627;abt627;abt 627;abbott 147627

34. Q27276859

35. (2r,3r,4s)-(+)-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(n,n-di(n-butyl)aminocarbonylmethyl)-pyrrolidine-3-carboxylic Acid Hydrochloride Salt

36. (2r,3r,4s)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic Acid;hydrochloride

37. (2r,3r,4s)-4-(benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylicacidhydrochloride

38. 3-pyrrolidinecarboxylic Acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, Monohydrochloride, (2r,3r,4s)-

39. 3-pyrrolidinecarboxylic Acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, Monohydrochloride, (2r-(2.alpha.,3.beta.,4.alpha.))

40. 3-pyrrolidinecarboxylic Acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, Monohydrochloride, (2r-(2alpha,3beta,4alpha))

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₉ClN₂O₆
Molecular Weight	547.1 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	12
Exact Mass	546.2496647 g/mol
Monoisotopic Mass	546.2496647 g/mol
Topological Polar Surface Area	88.5 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	734
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	2

4 Drug and Medication Information

4.1 Drug Indication

Treatment of nephropathy

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Endothelin A Receptor Antagonists

Compounds and drugs that bind to and inhibit or block the activation of ENDOTHELIN A RECECPTORS. (See all compounds classified as Endothelin A Receptor Antagonists.)

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