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MIF degrader MD13

CAT: 0931-T69525Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T69525Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2758431-97-7
Target
PROTACs, Others, MIF
Related Pathways
PROTAC, Immunology/Inflammation, Others
Bioactivity
MIF degrader MD13 is involved in protein-protein interactions that play key roles in inflammation and cancer. Current strategies to develop small molecule modulators of MIF functions are mainly restricted to the MIF tautomerase active siteMIF degrader MD13. MD13 also exhibits antiproliferative effect in a 3D tumor spheroid model. In conclusion, we describe the first MIF-directed PROTAC (MD13) as a research tool, which also demonstrates the potential of PROTACs in cancer therapy.
Smiles
O=C1C=2C(C(=O)N1C3C(=O)NC(=O)CC3)=CC=CC2NCCCCCCCC(NC4=CC=C(C=C4)N5CC=6C(OC5=O)=CC(O)=CC6)=O
Molecular Formula
C35H35N5O8
Molecular Weight
653.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-(7-hydroxy-2-oxo-4H-1,3-benzoxazin-3-yl)phenyl]octanamide
CAS Number2758431-97-7
PubChem CID163342432
IUPAC Name8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-(7-hydroxy-2-oxo-4H-1,3-benzoxazin-3-yl)phenyl]octanamide
Molecular FormulaC35H35N5O8
Molecular Weight653.7
XLogP4.2
Topological Polar Surface Area174
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count48
Formal Charge0
Complexity1240
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCCCCCCC(=O)NC4=CC=C(C=C4)N5CC6=C(C=C(C=C6)O)OC5=O
InChI
InChI=1S/C35H35N5O8/c41-24-15-10-21-20-39(35(47)48-28(21)19-24)23-13-11-22(12-14-23)37-29(42)9-4-2-1-3-5-18-36-26-8-6-7-25-31(26)34(46)40(33(25)45)27-16-17-30(43)38-32(27)44/h6-8,10-15,19,27,36,41H,1-5,9,16-18,20H2,(H,37,42)(H,38,43,44)
InChIKey
HAHDZDUOFHMMEA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-(7-hydroxy-2-oxo-4H-1,3-benzoxazin-3-yl)phenyl]octanamide
CAS: 2758431-97-7
CID: 163342432
Formula: C35H35N5O8
MW: 653.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.7
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass653.24856309
Monoisotopic Mass653.24856309
Topological Polar Surface Area174 Ų
Heavy Atom Count48
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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