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Bomedemstat

CAT: 0244-S9734-1gSize: 1 gDry Ice: NoHazardous: No
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CAS Number
1990504-34-1

Chemical Information

Bomedemstat

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.

CAS Number1990504-34-1
PubChem CID122460381
IUPAC NameN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
Molecular FormulaC28H34FN7O2
Molecular Weight519.6
XLogP2.3
Topological Polar Surface Area95.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity779
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
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
InChIKey
KQKBMHGOHXOHTD-KKUQBAQOSA-N
Chemical Structure
2D Structure
2D structure of Bomedemstat
CAS: 1990504-34-1
CID: 122460381
Formula: C28H34FN7O2
MW: 519.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.6
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass519.27580151
Monoisotopic Mass519.27580151
Topological Polar Surface Area95.4 Ų
Heavy Atom Count38
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
C14451-01Bomedemstat
HY-109169B-01Bomedemstat (hydrochloride)
HY-109169C-01Bomedemstat (dihydrochloride)
BUP03309-01Bomedemstat ditosylate
HY-109169A-01Bomedemstat (ditosylate)
T63935-01Bomedemstat hydrochloride
A24340-5Bomedemstat (IMG-7289) 5mg
A24340-100Bomedemstat (IMG-7289) 100mg
A24340-10Bomedemstat (IMG-7289) 10mg

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