Emilumenib
Also known as Menin-MLL inhibitor 26, DS-1594a, (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
Key facts
What buyers check first
- CAS number
- 2440018-29-9
- Formula
- C27H29F3N6O3S
- Molar mass
- 574.63 g/mol
- HS code
- 293499
- Category
- Screening compounds
What is Emilumenib?
Plain description, key identifiers and synonyms
Emilumenib is an orally bioavailable small molecule inhibitor of menin, with potential antineoplastic activity. Upon oral administration, emilumenib targets and binds to the nuclear protein menin, thereby preventing the interaction between the two proteins menin and menin-mixed lineage leukemia (MLL, myeloid/lymphoid leukemia, KMT2A) and the formation of the menin-MLL complex. This reduces the expression of downstream target genes and results in an inhibition of the proliferation of MLL-rearranged leukemic cells. The menin-MLL complex plays a key role in the survival, growth, transformation and proliferation of certain kinds of leukemia cells.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
- CAS number
- 2440018-29-9
- Molecular formula
- C27H29F3N6O3S
- UNII
- 4NXF6NCL6Z
- InChIKey
- FFHYBSANKGPTCW-VOQZNFBZSA-N
- InChI
- InChI=1S/C27H29F3N6O3S/c1-36(24-19-10-18(12-27(28,29)30)40-26(19)33-14-32-24)21-8-17(9-22(21)37)31-13-15-4-6-16(7-5-15)20-11-23(38-2)25(39-3)35-34-20/h4-7,10-11,14,17,21-22,31,37H,8-9,12-13H2,1-3H3/t17-,21+,22-/m1/s1
- Canonical SMILES
- COc1cc(-c2ccc(CNC3CC(O)C(N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)nnc1OC
- Isomeric SMILES
- CN([C@H]1C[C@H](C[C@H]1O)NCC2=CC=C(C=C2)C3=NN=C(C(=C3)OC)OC)C4=C5C=C(SC5=NC=N4)CC(F)(F)F
Synonyms
- Menin-MLL inhibitor 26
- DS-1594a
- (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
- (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
- DS-1594b
- (1R,2S,4R)-4-((4-(5,6-Dimethoxypyridazin-3-yl)benzyl)amino)-2-(methyl(6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)cyclopentan-1-ol
- (1R,2S,4R)-4-[[[4-(5,6-Dimethoxy-3-pyridazinyl)phenyl]methyl]amino]-2-[methyl[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentanol
- Cyclopentanol, 4-(((4-(5,6-dimethoxy-3-pyridazinyl)phenyl)methyl)amino)-2-(methyl(6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)-, (1R,2S,4R)-
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 | 574.63 g/molcalc.Computed value |
|---|---|
| Exact mass | 574.1974 Dacalc.Computed value |
| LogP (octanol/water) | 4.39calc.Computed value |
| Topological polar surface area | 105.5 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 10calc.Computed value |
| Rotatable bonds | 9calc.Computed value |
| Heavy atoms | 40calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 4calc.Computed value |
| Fraction sp3 carbons | 0.41calc.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
c1cnnc(-c2ccc(CNC3CCC(Nc4ncnc5sccc45)C3)cc2)c1
5 rings, 29 atoms.
1 other chemical share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Emilumenib suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
- Price on request
Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.
Where suppliers are based
1 supplier in 0 countries
Send one request to many suppliers
Choose up to 10 suppliers or let us match your request. Compare quotes side by side, free.
Emilumenib 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
- 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 Emilumenib is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for Emilumenib 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
Frequently asked questions
Quick answers about Emilumenib, based on the data on this page
What is Emilumenib?
Guides for buyers
Practical guides that help when you source, ship or handle Emilumenib
- 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
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
Get quotes for Emilumenib
Embed this structure on your websiteShow code
Paste this code into your page to show the 2D structure of Emilumenib with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.
<iframe src="https://www.compoundlist.com/embed/structure/emilumenib-2440018-29-9" title="Emilumenib structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>Explore more in Screening compounds or HS code 293499