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Chemistry

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Also known as: Ory-1001 free base, Iadademstat [inn], 1431304-21-0, Chembl3781751, 1431304-21-0 (free base), 54t74394f8

Molecular Formula

C₁₅H₂₂N₂

Molecular Weight

230.35 g/mol

InChI Key

ALHBJBCQLJZYON-PFSRBDOWSA-N

FDA UNII

54T74394F8

Iadademstat is an orally available inhibitor of lysine specific histone demethylase 1 (KDM1A; LSD1), with potential antineoplastic activity. Upon administration, iadademstat binds to and inhibits LSD1, a demethylase that suppresses the expression of target genes by converting the di- and mono-methylated forms of lysine at position 4 of histone H3 (H3K4) to mono- and unmethylated H3K4, respectively. LSD1 inhibition enhances H3K4 methylation and increases the expression of tumor suppressor genes. This may lead to an inhibition of cell growth in LSD1-overexpressing tumor cells. In addition, LSD1 demethylates mono- or di-methylated H3K9, which increases gene expression of tumor promoting genes; inhibition of LSD1 promotes H3K9 methylation and decreases transcription of these genes. LSD1, an enzyme belonging to the flavin adenine dinucleotide (FAD)-dependent amine oxidase family, is overexpressed in certain tumor cells and plays a key role in in the regulation of gene expression, tumor cell growth and survival.

1 2D Structure

Iadademstat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-[(1R,2S)-2-phenylcyclopropyl]cyclohexane-1,4-diamine

2.1.2 InChI

InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12?,13?,14-,15+/m0/s1

2.1.3 InChI Key

ALHBJBCQLJZYON-PFSRBDOWSA-N

2.1.4 Canonical SMILES

C1CC(CCC1N)NC2CC2C3=CC=CC=C3

2.1.5 Isomeric SMILES

C1CC(CCC1N)N[C@@H]2C[C@H]2C3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

54T74394F8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ory-1001 Free Base

2. Iadademstat [inn]

3. 1431304-21-0

4. Chembl3781751

5. 1431304-21-0 (free Base)

6. 54t74394f8

7. Rg-6016

8. N-[(1r,2s)-2-phenylcyclopropyl]-1,4-cyclohexanediamine

9. 4-n-[(1r,2s)-2-phenylcyclopropyl]cyclohexane-1,4-diamine

10. Trans-n1-((1r,2s)-2-phenylcyclopropyl)-1,4-cyclohexanediamine

11. Trans-n1-((1r,2s)-2-phenylcyclopropyl)cyclohexane-1,4-diamine

12. 1,4-cyclohexanediamine, N1-((1r,2s)-2-phenylcyclopropyl)-, Trans-

13. Ory1001

14. Starbld0049467

15. Iadademstat [who-dd]

16. Gtpl8390

17. Chembl3906257

18. Chembl5028924

19. Schembl14880401

20. Schembl14880402

21. Schembl14880654

22. Bdbm254603

23. Unii-54t74394f8

24. Bdbm50155773

25. Nsc806812

26. Rg6016

27. Zinc94088493

28. Nsc-806812

29. Ncgc00480828-02

30. Ncgc00480828-04

31. Us9469597, 4

2.4 Create Date

2013-06-11

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂N₂
Molecular Weight	230.35 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	230.178298710 g/mol
Monoisotopic Mass	230.178298710 g/mol
Topological Polar Surface Area	38 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	239
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