Also known as: Crn04894, 2392970-97-5, Chembl5414447, N-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxyphenyl)-3-[(2r)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide, Atumelnant [inn], Nr57fh6u1n

Molecular Formula

C₃₃H₄₂F₃N₅O₃

Molecular Weight

613.7 g/mol

InChI Key

QJRFBKYETDVAJQ-ZEQKJWHPSA-N

FDA UNII

NR57FH6U1N

Atumelnant is an orally bioavailable nonpeptide antagonist of the adrenocorticotropic hormone (ACTH) receptor (ACTHR; melanocortin receptor 2; MC2R), with potential steroid hormone production inhibitory activity. Upon oral administration, atumelnant competes with ACTH for receptor binding to MC2R in the adrenal cortex and inhibits ACTH signaling. This may inhibit the synthesis and secretion of steroid hormones. MC2R, a member of the melanocortin receptor subfamily of type 1 G protein-coupled receptors, plays a key role in adrenal steroidogenesis.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide

2.1.2 InChI

InChI=1S/C33H42F3N5O3/c1-3-23-20-40(31(43)32(14-7-15-32)33(34,35)36)18-19-41(23)27-11-10-25(24-8-5-6-9-28(24)44-4-2)37-29(27)30(42)38-26-21-39-16-12-22(26)13-17-39/h5-6,8-11,22-23,26H,3-4,7,12-21H2,1-2H3,(H,38,42)/t23-,26-/m1/s1

2.1.3 InChI Key

QJRFBKYETDVAJQ-ZEQKJWHPSA-N

2.2 Other Identifiers

2.2.1 UNII

NR57FH6U1N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Crn04894

2. 2392970-97-5

3. Chembl5414447

4. N-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxyphenyl)-3-[(2r)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide

5. Atumelnant [inn]

6. Nr57fh6u1n

7. Schembl21700563

8. Gtpl13339

9. Qjrfbkyetdvajq-zeqkjwhpsa-n

10. Crn-0489

11. Bdbm50623115

12. Crn04894?

13. Ex-a10367

14. At43038

15. Compound 17h [pmid: 38628803]

16. Hy-158081

17. Cs-1038003

18. 2-pyridinecarboxamide, N-(3s)-1-azabicyclo[2.2.2]oct-3-yl-6-(2-ethoxyphenyl)-3-[(2r)-2-ethyl-4-[[1-(trifluoromethyl)cyclobutyl]carbonyl]-1-piperazinyl]-

19. N-(3s)-1-azabicyclo[2.2.2]oct-3-yl-6-(2-ethoxyphenyl)-3-[(2r)-2-ethyl-4-[[1-(trifluoromethyl)cyclobutyl]carbonyl]-1-piperazinyl]-2-pyridinecarboxamide

20. N-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxyphenyl)-3-{(2r)-2-ethyl-4-[1-(trifluoromethyl)cyclobutane-1-carbonyl]piperazin-1-yl}pyridine-2-carboxamide

2.4 Create Date

2020-06-27

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₄₂F₃N₅O₃
Molecular Weight	613.7 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	78
Heavy Atom Count	44
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Atumelnant

Atumelnant

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