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DHODH-IN-23

CAT: 0804-HY-153112-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-153112-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DHODH-IN-23 (Compound A) is an orally active DHODH inhibitor that can be used for the research of cancer[1].
CAS Number
1346705-53-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319
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-23.html
Purity
98.75
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
O=C(C1=C(C(NC2=C(C=C(C3=CC=CC(OCCCC)=C3)C=C2Cl)F)=O)C=CC=C1)O
Molecular Formula
C24H21ClFNO4
Molecular Weight
441.88
Precautions
H302, H315, H319
References & Citations
[1]Srikant Viswanadha, et al. Compositions comprising a dhodh inhibitor for the treatment of acute myeloid leukemia. Patent WO2021079273A1.
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-23
CAS Number1346705-53-0
PubChem CID70670132
IUPAC Name2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid
Molecular FormulaC24H21ClFNO4
Molecular Weight441.9
XLogP5.9
Topological Polar Surface Area75.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity606
SMILES
CCCCOC1=CC=CC(=C1)C2=CC(=C(C(=C2)Cl)NC(=O)C3=CC=CC=C3C(=O)O)F
InChI
InChI=1S/C24H21ClFNO4/c1-2-3-11-31-17-8-6-7-15(12-17)16-13-20(25)22(21(26)14-16)27-23(28)18-9-4-5-10-19(18)24(29)30/h4-10,12-14H,2-3,11H2,1H3,(H,27,28)(H,29,30)
InChIKey
YETZVOVKXKTYRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dhodh-IN-23
CAS: 1346705-53-0
CID: 70670132
Formula: C24H21ClFNO4
MW: 441.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.9
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass441.1143140
Monoisotopic Mass441.1143140
Topological Polar Surface Area75.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity606
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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