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TDHU, acid

CAT: 0804-HY-W454906-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W454906-01Size:50 mg
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Description
TDHU, acid is a dihydropyrimidinecereblon ligand that contains an E3 ligase ligand and a benzoic acid linker. tDHU, acid can be used as an E3 ubiquitin ligase ligand-Linker conjugate for the development of PROTACs[1].
CAS Number
2377643-37-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Apoptosis; Autophagy; Ligands for E3 Ligase
Type
Reference compound
Related Pathways
Apoptosis; Autophagy; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/tdhu-acid.html
Purity
98.83
Solubility
DMSO : 17.5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(C1=CC=C(C)C(N2C(NC(CC2)=O)=O)=C1)O
Molecular Formula
C12H12N2O4
Molecular Weight
248.23
Precautions
H302, H315, H319, H335
References & Citations
[1]Novartis AG, et al. Preparation of dihydropyrimidine derivatives as bifunctional degraders for the treatment and prophylaxis of target protein-mediated diseases. World Intellectual Property Organization, WO2021053495 A1 2021-03-25.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

3-(2,4-Dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CAS Number2377643-37-1
PubChem CID139534352
IUPAC Name3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
Molecular FormulaC12H12N2O4
Molecular Weight248.23
XLogP0.5
Topological Polar Surface Area86.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity382
SMILES
CC1=C(C=C(C=C1)C(=O)O)N2CCC(=O)NC2=O
InChI
InChI=1S/C12H12N2O4/c1-7-2-3-8(11(16)17)6-9(7)14-5-4-10(15)13-12(14)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,15,18)
InChIKey
NXRZIUASGSMTJJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2,4-Dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CAS: 2377643-37-1
CID: 139534352
Formula: C12H12N2O4
MW: 248.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.23
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass248.07970687
Monoisotopic Mass248.07970687
Topological Polar Surface Area86.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity382
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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