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M-525

CAT: 0013-GTR19203593-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203593-03Size:25 mg
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Description
M-525 is a first-in-class, covalent inhibitor of the menin-MLL interaction with low nanomolar cellular potency. It demonstrates anti-leukemia activity by suppressing the growth and MLL-fusion-driven gene expression in MLL-rearranged leukemia cells in vitro.
CAS Number
2173582-08-4
Field of Research
Epigenetics & Chromatin
Smiles
[C@@] (C#N) ([C@@]1 ([C@@H] (NC (OC) =O) CCC1) [H]) (C2=CC (F) =CC=C2) [C@H]3CCN (CC4CN (C4) C5=CC=C (S (=O) (=O) C6CN (C (/C=C/CN (C) C) =O) C6) C=C5) CC3
Molecular Formula
C39H51FN6O5S
Molecular Weight
734.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CAS Number2173582-08-4
PubChem CID134961227
IUPAC Namemethyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
Molecular FormulaC39H51FN6O5S
Molecular Weight734.9
XLogP3.9
Topological Polar Surface Area135
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count52
Formal Charge0
Complexity1420
SMILES
CN(C)C/C=C/C(=O)N1CC(C1)S(=O)(=O)C2=CC=C(C=C2)N3CC(C3)CN4CCC(CC4)[C@](C#N)([C@H]5CCC[C@@H]5NC(=O)OC)C6=CC(=CC=C6)F
InChI
InChI=1S/C39H51FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,6-8,11-15,21,28-29,34-36H,5,9-10,16-20,22-26H2,1-3H3,(H,42,48)/b11-6+/t35-,36-,39-/m0/s1
InChIKey
PJMFCNODKBGQNV-HDDNKGPMSA-N
Chemical Structure
2D Structure
2D structure of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CAS: 2173582-08-4
CID: 134961227
Formula: C39H51FN6O5S
MW: 734.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight734.9
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass734.36256808
Monoisotopic Mass734.36256808
Topological Polar Surface Area135 Ų
Heavy Atom Count52
Formal Charge0
Complexity1420
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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