Also known as: Cfg920, Cfg-920, 1260006-20-9, Cfg920 [who-dd], Lae001, Up0k5026vb

Molecular Formula

C₁₄H₁₃ClN₄O

Molecular Weight

288.73 g/mol

InChI Key

ZVIFCOOHWGNPHJ-UHFFFAOYSA-N

FDA UNII

UP0K5026VB

CYP17/CYP11B2 Inhibitor LAE001 is an orally bioavailable, non-steroidal, potent, reversible, dual inhibitor of cytochrome P450 17 (CYP17 or CYP17A1) and CYP11B2, with potential antiandrogen and antineoplastic activities. Upon oral administration, LAE001 inhibits the enzymatic activity of CYP17A1 in both the testes and adrenal glands, thereby inhibiting androgen production. This may decrease androgen-dependent growth signaling and may inhibit cell proliferation of androgen-dependent tumor cells. LAE001 also inhibits the enzymatic activity of CYP11B2, thereby inhibiting aldosterone production. This may reduce the elevated aldosterone levels resulting from CYP17 inhibition and androgen deprivation, leading to a reduction in mineralocorticoid side effects including cardiovascular complications. The cytochrome P450 enzyme CYP17A1, localized to the endoplasmic reticulum, exhibits both 17alpha-hydroxylase and 17,20-lyase activities, and plays a key role in the steroidogenic pathway that produces steroidal hormones. The cytochrome P450 enzyme CYP11B2, aldosterone synthase, is an enzyme that plays a key role in aldosterone biosynthesis.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-chloropyridin-4-yl)-3-(4-methylpyridin-3-yl)imidazolidin-2-one

2.1.2 InChI

InChI=1S/C14H13ClN4O/c1-10-2-4-16-9-12(10)19-7-6-18(14(19)20)11-3-5-17-13(15)8-11/h2-5,8-9H,6-7H2,1H3

2.1.3 InChI Key

ZVIFCOOHWGNPHJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=NC=C1)N2CCN(C2=O)C3=CC(=NC=C3)Cl

2.2 Other Identifiers

2.2.1 UNII

UP0K5026VB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Cfg920

2. Cfg-920

3. 1260006-20-9

4. Cfg920 [who-dd]

5. Lae001

6. Up0k5026vb

7. Lae-001

8. 2-imidazolidinone, 1-(2-chloro-4-pyridinyl)-3-(4-methyl-3-pyridinyl)-

9. Unii-up0k5026vb

10. Schembl3780132

11. Chembl4297485

12. Bdbm132132

13. Bcp21188

14. Usre45173, 58a

15. Nsc787827

16. Nsc-787827

17. Sb18845

18. Db-097444

19. 1-(2-chloro-pyridin-4-yl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one

2.4 Create Date

2011-02-22

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₃ClN₄O
Molecular Weight	288.73 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	288.0777887 g/mol
Monoisotopic Mass	288.0777887 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	367
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

LAE001

LAE001

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