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DHODH-IN-1

CAT: 0804-HY-135282-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-135282-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DHODH-IN-1 (compound 18d) is a potent Dihydroorotate Dehydrogenase (DHODH) inhibitor with an IC50 of 25 nM. DHODH-IN-1 is an inhibitor of pyrimidine biosynthesis pathway[1].
CAS Number
1800296-63-2
UNSPSC
12352005
Target
Dihydroorotate Dehydrogenase; DNA/RNA Synthesis
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/dhodh-in-1.html
Purity
98.92
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
FC1=CC(C2CC2)=CN=C1N3N=C(OC(C)C)C(OC4=C(F)C=CC=C4F)=C3C
Molecular Formula
C21H20F3N3O2
Molecular Weight
403.40
References & Citations
[1]Lucas-Hourani M, et al.Original 2- (3-Alkoxy-1H-pyrazol-1-yl) azines Inhibitors of Human Dihydroorotate Dehydrogenase (DHODH) .J Med Chem. 2015 Jul 23;58 (14) :5579-98.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Dhodh-IN-1
CAS Number1800296-63-2
PubChem CID118430456
IUPAC Name5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoropyridine
Molecular FormulaC21H20F3N3O2
Molecular Weight403.4
XLogP5.4
Topological Polar Surface Area49.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity543
SMILES
CC1=C(C(=NN1C2=C(C=C(C=N2)C3CC3)F)OC(C)C)OC4=C(C=CC=C4F)F
InChI
InChI=1S/C21H20F3N3O2/c1-11(2)28-21-18(29-19-15(22)5-4-6-16(19)23)12(3)27(26-21)20-17(24)9-14(10-25-20)13-7-8-13/h4-6,9-11,13H,7-8H2,1-3H3
InChIKey
JNAABFZPXJJMPX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dhodh-IN-1
CAS: 1800296-63-2
CID: 118430456
Formula: C21H20F3N3O2
MW: 403.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.4
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass403.15076138
Monoisotopic Mass403.15076138
Topological Polar Surface Area49.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity543
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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