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DHODH-IN-18

CAT: 0804-HY-139889Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-139889Size:1 Each
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Description
DHODH-IN-18 is a human DHODH inhibitor (IC50 = 0.2 nM) .
CAS Number
2685799-97-5
UNSPSC
12352005
Target
Dihydroorotate Dehydrogenase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dhodh-in-18.html
Solubility
10 mM in DMSO
Smiles
ClC1=CC=CC(F)=C1OC2=NN=CC3=C(F)C(N4N=C(CO)N(CC)C4=O)=NC(O[C@H](C(F)(F)F)C)=C32
Molecular Formula
C21H16ClF5N6O4
Molecular Weight
546.83
References & Citations
[1]Sabnis RW. Heterocyclic Compounds as Dihydroorotate Dehydrogenase Inhibitors for Treating Acute Myelogenous Leukemia (AML) . ACS Med Chem Lett. 2021 Oct 20;12 (11) :1641-1642.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Dhodh-IN-18
CAS Number2685799-97-5
PubChem CID159170940
IUPAC Name2-[4-(2-chloro-6-fluorophenoxy)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
Molecular FormulaC21H16ClF5N6O4
Molecular Weight546.8
XLogP3.8
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity859
SMILES
CCN1C(=NN(C1=O)C2=C(C3=CN=NC(=C3C(=N2)O[C@@H](C)C(F)(F)F)OC4=C(C=CC=C4Cl)F)F)CO
InChI
InChI=1S/C21H16ClF5N6O4/c1-3-32-13(8-34)31-33(20(32)35)17-15(24)10-7-28-30-19(37-16-11(22)5-4-6-12(16)23)14(10)18(29-17)36-9(2)21(25,26)27/h4-7,9,34H,3,8H2,1-2H3/t9-/m0/s1
InChIKey
KLRIKBDIESWBNK-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of Dhodh-IN-18
CAS: 2685799-97-5
CID: 159170940
Formula: C21H16ClF5N6O4
MW: 546.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.8
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass546.0841715
Monoisotopic Mass546.0841715
Topological Polar Surface Area113 Ų
Heavy Atom Count37
Formal Charge0
Complexity859
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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