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IDO1-IN-18

CAT: 0804-HY-144651-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144651-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
IDO1-IN-18 (Compound 14) is a potent inhibitor of IDO1. IDO1-IN-18 has the potential for the research of cancer diseases[1].
CAS Number
2328099-08-5
UNSPSC
12352005
Target
Indoleamine 2,3-Dioxygenase (IDO)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ido1-in-18.html
Purity
98.77
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
OCC1=CC(C(F)(F)F)=NC=C1C2=CC=C(C3(COC3)C(NC4=CC=C(F)C=C4)=O)C=C2
Molecular Formula
C23H18F4N2O3
Molecular Weight
446.39
References & Citations
[1]Derun Li, et al. Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing.
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

Ido1-IN-18
CAS Number2328099-08-5
PubChem CID138609137
IUPAC NameN-(4-fluorophenyl)-3-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide
Molecular FormulaC23H18F4N2O3
Molecular Weight446.4
XLogP2.9
Topological Polar Surface Area71.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity642
SMILES
C1C(CO1)(C2=CC=C(C=C2)C3=CN=C(C=C3CO)C(F)(F)F)C(=O)NC4=CC=C(C=C4)F
InChI
InChI=1S/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31)
InChIKey
KTZHBUHZJXHRMG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ido1-IN-18
CAS: 2328099-08-5
CID: 138609137
Formula: C23H18F4N2O3
MW: 446.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass446.12535509
Monoisotopic Mass446.12535509
Topological Polar Surface Area71.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity642
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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