Bomedemstat
Also known as 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, N-[(2S)-5-{[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino}-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(1H-1,2,3-triazol-1-yl)benzamide, N-((2S)-5-(((1R,2S)-2-(4-fluorophenyl)cyclopropyl)amino)-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl)-4-(1H-1,2,3-triazol-1-yl)benzamide
Key facts
What buyers check first
- CAS number
- 1990504-34-1
- Formula
- C28H34FN7O2
- Molar mass
- 519.63 g/mol
- EC number
- 894-585-7
- HS code
- 293359
- Category
- Screening compounds
What is Bomedemstat?
Plain description, key identifiers and synonyms
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.
Identifiers
Registry numbers, names and line notations, tap to copy
- 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
- CAS number
- 1990504-34-1Other or deprecated CAS: 1990504-72-7
- EC numbers
- 894-585-7, 972-151-9
- Molecular formula
- C28H34FN7O2
- UNII
- Y2T4ALDEAT
- InChIKey
- KQKBMHGOHXOHTD-KKUQBAQOSA-N
- 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
- Canonical SMILES
- CN1CCN(C(=O)C(CCCNC2CC2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
- 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
Synonyms
- 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
- N-[(2S)-5-{[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino}-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(1H-1,2,3-triazol-1-yl)benzamide
- N-((2S)-5-(((1R,2S)-2-(4-fluorophenyl)cyclopropyl)amino)-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl)-4-(1H-1,2,3-triazol-1-yl)benzamide
- LSD-1 Inhibitor IMG-7289
- IMG 7289
- Lysine-specific Demethylase 1 Inhibitor IMG-7289
- WHO 11114
- Bomedemstat (img-7289)
- 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)-
- N-((S)-5-(((1R,2S)-2-(4-fluorophenyl)cyclopropyl)amino)-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl)-4-(1H-1,2,3-triazol-1-yl)benzamide
- N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
- 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
- Bomedemstat (USAN/INN)
- Bomedemstat, IMG-7289
- US10519118, Example 158
- 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
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 519.63 g/molcalc.Computed value |
|---|---|
| Exact mass | 519.2758 Dacalc.Computed value |
| LogP (octanol/water) | 2.2calc.Computed value |
| Topological polar surface area | 95.39 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 6calc.Computed value |
| Rotatable bonds | 10calc.Computed value |
| Heavy atoms | 38calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 3calc.Computed value |
| Fraction sp3 carbons | 0.43calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 3calc.Computed value |
| Lipinski rule of five | Passes (1 violation)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
O=C(NC(CCCNC1CC1c1ccccc1)C(=O)N1CCNCC1)c1ccc(-n2ccnn2)cc1
5 rings, 36 atoms.
2 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
Hazard statements
- H373May cause damage to organs through prolonged or repeated exposure.
Precautionary statements (3)
- P260Do not breathe dust, fume, gas, mist, vapours or spray.
- P319Get medical help if you feel unwell.
- P501Dispose of contents and container in accordance with local regulations.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Full safety data and first aidBomedemstat suppliers
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Bomedemstat price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Roles
- antifibrotic agent
- antineoplastic agent
- pharmaceutical
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Bomedemstat is traded under.
Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other
- Ireland43.6%
- Switzerland * partner reported26.3%
- China7.9%
- Slovenia30.3%
- United States30.1%
- Germany15.3%
* Partner reported figures, a lower bound.
The HS code shown for Bomedemstat is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Salt and hydrate forms
Records that share this compound as their parent
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
Frequently asked questions
Quick answers about Bomedemstat, based on the data on this page
What is Bomedemstat?
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What is the molecular formula and weight of Bomedemstat?
What is Bomedemstat used for?
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What is the HS code of Bomedemstat?
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What is the price of Bomedemstat?
Guides for buyers
Practical guides that help when you source, ship or handle Bomedemstat
- Guide, SafetyHow to read a safety data sheet in 10 minutesA section by section method to pull the essentials out of any 16 section SDS: identity, hazards, composition, storage, PPE, properties, transport and emergency measures.Read
- Guide, SafetyGHS pictograms, signal words and hazard statements explainedA practical guide to the nine GHS pictograms, the signal words Danger and Warning, H and P statements, and how to read a chemical label in seconds.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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