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Also known as: Img-7289, Bomedemstat [usan], Y2t4aldeat, 1990504-34-1, Benzamide, n-((1s)-4-(((1r,2s)-2-(4-fluorophenyl)cyclopropyl)amino)-1-((4-methyl-1-piperazinyl)carbonyl)butyl)-4-(1h-1,2,3-triazol-1-yl)-, Unii-y2t4aldeat

Molecular Formula

C₂₈H₃₄FN₇O₂

Molecular Weight

519.6 g/mol

InChI Key

KQKBMHGOHXOHTD-KKUQBAQOSA-N

FDA UNII

Y2T4ALDEAT

Bomedemstat is an orally available, irreversible inhibitor of lysine-specific demethylase 1 (LSD1), with potential antineoplastic activity. Upon administration, bomedemstat 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. LSD1 inhibition enhances H3K4 methylation and increases the expression of tumor suppressor genes. In addition, LSD1 demethylates mono- or di-methylated H3K9 which increases gene expression of tumor promoting genes; thus, inhibition of LSD1 also promotes H3K9 methylation and decreases transcription of these genes. Altogether, this may lead to an inhibition of cell growth in LSD1-overexpressing tumor cells. 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 the regulation of gene expression, tumor cell growth and survival.

1 2D Structure

Bomedemstat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

2.1.2 InChI

InChI=1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24-,25-,26+/m0/s1

2.1.3 InChI Key

KQKBMHGOHXOHTD-KKUQBAQOSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)C(=O)C(CCCNC2CC2C3=CC=C(C=C3)F)NC(=O)C4=CC=C(C=C4)N5C=CN=N5

2.1.5 Isomeric SMILES

CN1CCN(CC1)C(=O)[C@H](CCCN[C@@H]2C[C@H]2C3=CC=C(C=C3)F)NC(=O)C4=CC=C(C=C4)N5C=CN=N5

2.2 Other Identifiers

2.2.1 UNII

Y2T4ALDEAT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Img-7289

2. Bomedemstat [usan]

3. Y2t4aldeat

4. 1990504-34-1

5. Benzamide, N-((1s)-4-(((1r,2s)-2-(4-fluorophenyl)cyclopropyl)amino)-1-((4-methyl-1-piperazinyl)carbonyl)butyl)-4-(1h-1,2,3-triazol-1-yl)-

6. Unii-y2t4aldeat

7. Bomedemstat [inn]

8. Bomedemstat [who-dd]

9. Chembl4297289

10. Schembl17984236

11. Bdbm425083

12. Who 11114

13. Us10519118, Example 158

14. Db15126

15. Hy-109169

16. Cs-0116355

17. N-((1s)-4-(((1r,2s)-2-(4-fluorophenyl)cyclopropyl)amino)-1-((4-methyl-1-piperazinyl)carbonyl)butyl)-4-(1h-1,2,3-triazol-1-yl)benzamide

18. N-((s)-5-((1r,2s)-2-(4- Fluorophenyl)cyclopropylamino)-1-(4- Methylpiperazin-1-yl)-1-oxopentan-2-yl)-4- (1h-1,2,3-triazol-1-yl)benzamide

19. N-[(2s)-1-(4-(methyl)piperazin-1-yl)-5-[[(1r,2s)-2-(4-fluorophenyl)-cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1h-1,2,3-triazol-1-yl)benzamide

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₄FN₇O₂
Molecular Weight	519.6 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	519.27580151 g/mol
Monoisotopic Mass	519.27580151 g/mol
Topological Polar Surface Area	95.4 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	779
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	1