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IDO1-IN-19

CAT: 0804-HY-144652-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144652-01Size:5 mg
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Description
IDO1-IN-19 (Compound 17) is an orally active IDO1 inhibitor with an IC50 of CYP2C9 of 8.64 μM. IDO1-IN-19 also acts funciton on cardiac channels, with IC50s of 12 μM (IKr), 40 μM (INa), 8.3 μM (ICa), respectively. IDO1-IN-19 has the potential to study cancer diseases[1].
CAS Number
2328099-11-0
UNSPSC
12352005
Target
Calcium Channel; Cytochrome P450; Indoleamine 2,3-Dioxygenase (IDO) ; Potassium Channel; Sodium Channel
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel; Metabolic Enzyme/Protease; Neuronal Signaling
Applications
Cancer-programmed cell death
Field of Research
Cancer; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/ido1-in-19.html
Purity
98.82
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
OC(C)(C)C1=CC(C(F)(F)F)=NC=C1C2=CC=C(C3(COC3)C(NC4=CC=C(F)C=C4)=O)C=C2
Molecular Formula
C25H22F4N2O3
Molecular Weight
474.45
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
Isoform
Calcium Channel; CYP2; IDO1; Inwardly rectifying potassium channel

Chemical Information

Ido1-IN-19
CAS Number2328099-11-0
PubChem CID138609155
IUPAC NameN-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide
Molecular FormulaC25H22F4N2O3
Molecular Weight474.4
XLogP3.5
Topological Polar Surface Area71.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity711
SMILES
CC(C)(C1=CC(=NC=C1C2=CC=C(C=C2)C3(COC3)C(=O)NC4=CC=C(C=C4)F)C(F)(F)F)O
InChI
InChI=1S/C25H22F4N2O3/c1-23(2,33)20-11-21(25(27,28)29)30-12-19(20)15-3-5-16(6-4-15)24(13-34-14-24)22(32)31-18-9-7-17(26)8-10-18/h3-12,33H,13-14H2,1-2H3,(H,31,32)
InChIKey
ICJRFPZBMMQAPU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ido1-IN-19
CAS: 2328099-11-0
CID: 138609155
Formula: C25H22F4N2O3
MW: 474.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.4
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass474.15665522
Monoisotopic Mass474.15665522
Topological Polar Surface Area71.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity711
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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