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Also known as: Sndx-5613, 2169919-21-3, Lz0m43nnf2, Sndx5613, Sndx-5613 free base, N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-n-propan-2-ylbenzamide

Molecular Formula

C₃₂H₄₇FN₆O₄S

Molecular Weight

630.8 g/mol

InChI Key

FRVSRBKUQZKTOW-UHFFFAOYSA-N

FDA UNII

LZ0M43NNF2

Revumenib is an orally bioavailable protein-protein interaction (PPI) inhibitor of the menin-mixed lineage leukemia (MLL; myeloid/lymphoid leukemia; KMT2A) proteins, with potential antineoplastic activity. Upon oral administration, revumenib targets and binds to the nuclear protein menin, thereby preventing the interaction between the two proteins menin and MLL 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.

1 2D Structure

Revumenib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

2.1.2 InChI

InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3

2.1.3 InChI Key

FRVSRBKUQZKTOW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN(C(C)C)C(=O)C1=C(C=CC(=C1)F)OC2=CN=CN=C2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC

2.2 Other Identifiers

2.2.1 UNII

LZ0M43NNF2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sndx-5613

2. 2169919-21-3

3. Lz0m43nnf2

4. Sndx5613

5. Sndx-5613 Free Base

6. N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-n-propan-2-ylbenzamide

7. Sndx50613

8. Benzamide, N-ethyl-2-((4-(7-((trans-4-((ethylsulfonyl)amino)cyclohexyl)methyl)-2,7-diazaspiro(3.5)non-2-yl)-5-pyrimidinyl)oxy)-5-fluoro-n-(1-methylethyl)-

9. Sndx-50613

10. Revumenib [inn]

11. Unii-lz0m43nnf2

12. Sndx5613 Free Base

13. Sndx50613 Free Base

14. Chembl4650827

15. Schembl19693219

16. Schembl19693428

17. Gtpl11882

18. Sndx-50613 Free Base

19. Ex-a4343

20. Nsc825775

21. S8996

22. Nsc-825775

23. Ac-36885

24. Hy-136175

25. Cs-0120274

26. N-ethyl-2-((4-(7-(((1r,4r)-4-(ethylsulfonamido)cyclohexyl)methyl)-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl)oxy)-5-fluoro-n-isopropylbenzamide

2.4 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₄₇FN₆O₄S
Molecular Weight	630.8 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	630.33635334 g/mol
Monoisotopic Mass	630.33635334 g/mol
Topological Polar Surface Area	116 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1040
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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