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Also known as: 2231294-96-3, Odm-208, Odm208, 2-(isoindolin-2-ylmethyl)-5-[[1-(methylsulfonyl)-4-piperidyl]methoxy]-4h-pyran-4-one, 2-(isoindolin-2-ylmethyl)-5-((1-(methylsulfonyl)piperidin-4-yl)methoxy)-4h-pyran-4-one, Opevesostat [inn]

Molecular Formula

C₂₁H₂₆N₂O₅S

Molecular Weight

418.5 g/mol

InChI Key

LHVKCOBGLZGRQZ-UHFFFAOYSA-N

FDA UNII

1Z7MAV4KQC

Opevesostat is an orally bioavailable, non-steroidal, selective inhibitor of the enzyme cytochrome 450 side-chain cleavage (scc) (CYP11A1), with potential antineoplastic activity. Upon oral administration, opevesostat targets, binds to and inhibits the activity of CYP11A1. This prevents the synthesis of all steroid hormones and their precursors. This may inhibit proliferation of hormone-positive tumor cells. CYP11A1, a mitochondrial enzyme, catalyzes the conversion of cholesterol to pregnenolone (Preg), which is the first rate-liming step in steroid hormone biosynthesis.

1 2D Structure

Opevesostat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

2.1.2 InChI

InChI=1S/C21H26N2O5S/c1-29(25,26)23-8-6-16(7-9-23)14-28-21-15-27-19(10-20(21)24)13-22-11-17-4-2-3-5-18(17)12-22/h2-5,10,15-16H,6-9,11-14H2,1H3

2.1.3 InChI Key

LHVKCOBGLZGRQZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)N1CCC(CC1)COC2=COC(=CC2=O)CN3CC4=CC=CC=C4C3

2.2 Other Identifiers

2.2.1 UNII

1Z7MAV4KQC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2231294-96-3

2. Odm-208

3. Odm208

4. 2-(isoindolin-2-ylmethyl)-5-[[1-(methylsulfonyl)-4-piperidyl]methoxy]-4h-pyran-4-one

5. 2-(isoindolin-2-ylmethyl)-5-((1-(methylsulfonyl)piperidin-4-yl)methoxy)-4h-pyran-4-one

6. Opevesostat [inn]

7. 1z7mav4kqc

8. Chembl5314533

9. Schembl20300108

10. Glxc-26017

11. Sy347258

12. Hy-156628

13. Cs-0886557

14. G61380

15. 2-[(1,3-dihydro-2h-isoindol-2-yl)methyl]-5-[[1-(methylsulfonyl)-4-piperidinyl]methoxy]-4h-pyran-4-one

16. 4h-pyran-4-one, 2-[(1,3-dihydro-2h-isoindol-2-yl)methyl]-5-[[1-(methylsulfonyl)-4-piperidinyl]methoxy]-

2.4 Create Date

2018-12-15

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆N₂O₅S
Molecular Weight	418.5 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	84.5
Heavy Atom Count	29
Formal Charge	0
Complexity	763
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