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M-808

CAT: 0804-HY-133738-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133738-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
M-808 is a highly potent and efficacious covalent Menin-MLL interaction inhibitor, with a binding IC50 value of 2.6 nM[1].
CAS Number
2377335-74-3
UNSPSC
12352005
Target
Epigenetic Reader Domain
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/m-808.html
Solubility
10 mM in DMSO
Smiles
O=S(C(C=C1)=CC=C1N(C2)CC2CN(CC3)CCC3[C@@]([C@@]4([H])CCC[C@@H]4NC(OC)=O)(CN5CCC5)C6=CC(F)=CC=C6)(C7CN(C(/C=C/CN8CCCCC8)=O)C7)=O
Molecular Formula
C45H63FN6O5S
Molecular Weight
819.08
References & Citations
[1]Shilin Xu, et al. Discovery of M-808 as a Highly Potent, Covalent, Small-Molecule Inhibitor of the Menin-MLL Interaction With Strong In Vivo Antitumor Activity. J Med Chem. 2020 May 14;63 (9) :4997-5010.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Methyl ((1S,2R)-2-((S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-((1-(4-((1-((E)-4-(piperidin-1-yl)but-2-enoyl)azetidin-3-yl)sulfonyl)phenyl)azetidin-3-yl)methyl)piperidin-4-yl)ethyl)cyclopentyl)carbamate
CAS Number2377335-74-3
PubChem CID146673079
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
Molecular FormulaC45H63FN6O5S
Molecular Weight819.1
XLogP5.5
Topological Polar Surface Area114
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count58
Formal Charge0
Complexity1510
SMILES
COC(=O)N[C@H]1CCC[C@@H]1[C@@](CN2CCC2)(C3CCN(CC3)CC4CN(C4)C5=CC=C(C=C5)S(=O)(=O)C6CN(C6)C(=O)/C=C/CN7CCCCC7)C8=CC(=CC=C8)F
InChI
InChI=1S/C45H63FN6O5S/c1-57-44(54)47-42-12-6-11-41(42)45(33-50-23-8-24-50,36-9-5-10-37(46)27-36)35-18-25-49(26-19-35)28-34-29-51(30-34)38-14-16-39(17-15-38)58(55,56)40-31-52(32-40)43(53)13-7-22-48-20-3-2-4-21-48/h5,7,9-10,13-17,27,34-35,40-42H,2-4,6,8,11-12,18-26,28-33H2,1H3,(H,47,54)/b13-7+/t41-,42-,45-/m0/s1
InChIKey
BTSUNSRQYLVGIS-ADTYUTHVSA-N
Chemical Structure
2D Structure
2D structure of Methyl ((1S,2R)-2-((S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-((1-(4-((1-((E)-4-(piperidin-1-yl)but-2-enoyl)azetidin-3-yl)sulfonyl)phenyl)azetidin-3-yl)methyl)piperidin-4-yl)ethyl)cyclopentyl)carbamate
CAS: 2377335-74-3
CID: 146673079
Formula: C45H63FN6O5S
MW: 819.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight819.1
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass818.45646847
Monoisotopic Mass818.45646847
Topological Polar Surface Area114 Ų
Heavy Atom Count58
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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