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HDHODH-IN-1

CAT: 0804-HY-135658-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-135658-01Size:5 mg
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Description
HDHODH-IN-1 is a human dihydroorotate dehydrogenase (hDHODH) inhibitor. hDHODH-IN-1 has anti-inflammatory effect[1].
CAS Number
1173715-42-8
UNSPSC
12352005
Hazard Statement
H302, H315, H319
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
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/hdhodh-in-1.html
Purity
99.90
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
C/C(O)=C(C#N)/C(NC1=CC=C(C2=CC=CC=C2)C=C1)=O
Molecular Formula
C17H14N2O2
Molecular Weight
278.31
Precautions
H302, H315, H319
References & Citations
[1]Shih KC, et al. Development of a human dihydroorotate dehydrogenase (hDHODH) pharma-similarity index approach with scaffold-hopping strategy for the design of novel potential inhibitors. PLoS One. 2014 Feb 4;9 (2) :e87960.
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

(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
CAS Number1173715-42-8
PubChem CID54727972
IUPAC Name(Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide
Molecular FormulaC17H14N2O2
Molecular Weight278.30
XLogP4
Topological Polar Surface Area73.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity447
SMILES
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C2=CC=CC=C2)/O
InChI
InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-
InChIKey
MUVPBAIVOHJDOC-VBKFSLOCSA-N
Chemical Structure
2D Structure
2D structure of (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
CAS: 1173715-42-8
CID: 54727972
Formula: C17H14N2O2
MW: 278.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.30
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass278.105527694
Monoisotopic Mass278.105527694
Topological Polar Surface Area73.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity447
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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