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DHODH-IN-25

CAT: 0804-HY-163328Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-163328Size:1 Each
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Description
DHODH-IN-25 (Compound 25) is an orally active dihydroorotate dehydrogenase (DHODH) inhibitor with an IC50 value of 5.4 nM for human DHODH. DHODH-IN-25 can be used for the study of acute myeloid leukemia (AML) [1].
CAS Number
2619531-95-0
UNSPSC
12352005
Target
Dihydroorotate Dehydrogenase; DNA/RNA Synthesis
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dhodh-in-25.html
Solubility
10 mM in DMSO
Smiles
O=C(N1C(CO)CCC1=O)NC2=CC(O[C@@H](C)C(F)(F)F)=C(C(NC3=C(F)C=CC=C3Cl)=O)C=C2F
Molecular Formula
C22H19ClF5N3O5
Molecular Weight
535.85
References & Citations
[1]DeRatt, Lindsey G., et al. "Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors." ACS Medicinal Chemistry Letters (2024) .
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Dhodh-IN-25
CAS Number2619531-95-0
PubChem CID156128024
IUPAC NameN-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxamide
Molecular FormulaC22H19ClF5N3O5
Molecular Weight535.8
XLogP3.5
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity821
SMILES
C[C@@H](C(F)(F)F)OC1=CC(=C(C=C1C(=O)NC2=C(C=CC=C2Cl)F)F)NC(=O)N3C(CCC3=O)CO
InChI
InChI=1S/C22H19ClF5N3O5/c1-10(22(26,27)28)36-17-8-16(29-21(35)31-11(9-32)5-6-18(31)33)15(25)7-12(17)20(34)30-19-13(23)3-2-4-14(19)24/h2-4,7-8,10-11,32H,5-6,9H2,1H3,(H,29,35)(H,30,34)/t10-,11?/m0/s1
InChIKey
LJSREXLRPZHXMV-VUWPPUDQSA-N
Chemical Structure
2D Structure
2D structure of Dhodh-IN-25
CAS: 2619531-95-0
CID: 156128024
Formula: C22H19ClF5N3O5
MW: 535.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.8
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass535.0933392
Monoisotopic Mass535.0933392
Topological Polar Surface Area108 Ų
Heavy Atom Count36
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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