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MI-503

CAT: 1568-C12973-04Size: 100 mgDry Ice: YesHazardous: No
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CAT#:1568-C12973-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1857417-13-0
SKU
C12973-2mg
Target
Histone Methyltransferase
Applications
Epigenetics
Smiles
CC1=C (C=CC2=C1C=C (N2CC3=CNN=C3) C#N) CN4CCC (CC4) NC5=C6C=C (SC6=NC=N5) CC (F) (F) F
Molecular Formula
C28H27F3N8S
Additionnal Information
MI-503 is a potent and selective Menin-MLL inhibitor with IC50 of 14.7 nM. It shows pronounced growth suppressive activity in a panel of human MLL leukemia cell lines (GI50 at 250 nM-570 nM range), but only a minimal effect in human leukemia cell lines without MLL translocations.
Storage Conditions
2 years -80 in solvent

Chemical Information

1-((1H-pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CAS Number1857417-13-0
PubChem CID91667931
IUPAC Name4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
Molecular FormulaC28H27F3N8S
Molecular Weight564.6
XLogP5.8
Topological Polar Surface Area127
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity908
SMILES
CC1=C(C=CC2=C1C=C(N2CC3=CNN=C3)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F
InChI
InChI=1S/C28H27F3N8S/c1-17-19(2-3-25-23(17)8-21(11-32)39(25)14-18-12-35-36-13-18)15-38-6-4-20(5-7-38)37-26-24-9-22(10-28(29,30)31)40-27(24)34-16-33-26/h2-3,8-9,12-13,16,20H,4-7,10,14-15H2,1H3,(H,35,36)(H,33,34,37)
InChIKey
DETOMBLLEOZTMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((1H-pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CAS: 1857417-13-0
CID: 91667931
Formula: C28H27F3N8S
MW: 564.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.6
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass564.20314855
Monoisotopic Mass564.20314855
Topological Polar Surface Area127 Ų
Heavy Atom Count40
Formal Charge0
Complexity908
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BA4664-25MI-503
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