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ML399

CAT: 1410-M12219-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1410-M12219-05Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML399 (VU0516340) is a potent and cell penetrant menin-MLL inhibitor with IC50 of 90 nM.
CAS Number
1560968-49-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
445.538
Molecular Formula
C27H28FN3O2
Notes
Research use only, not for human use.
Receptor
HMTase

Chemical Information

(R)-4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CAS Number1560968-49-1
PubChem CID71777738
IUPAC Name4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
Molecular FormulaC27H28FN3O2
Molecular Weight445.5
XLogP4.1
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity639
SMILES
C1CN(CCC1[C@@](C2=CC(=CC=C2)F)(C3=CC=CC=N3)O)CCCOC4=CC=C(C=C4)C#N
InChI
InChI=1S/C27H28FN3O2/c28-24-6-3-5-23(19-24)27(32,26-7-1-2-14-30-26)22-12-16-31(17-13-22)15-4-18-33-25-10-8-21(20-29)9-11-25/h1-3,5-11,14,19,22,32H,4,12-13,15-18H2/t27-/m1/s1
InChIKey
YLADDJNCJBCBJE-HHHXNRCGSA-N
Chemical Structure
2D Structure
2D structure of (R)-4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CAS: 1560968-49-1
CID: 71777738
Formula: C27H28FN3O2
MW: 445.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass445.21655531
Monoisotopic Mass445.21655531
Topological Polar Surface Area69.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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