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IDO-IN-13

CAT: 0804-HY-129749Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-129749Size:1 mg
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Description
IDO-IN-13 is a potent indoleamine 2,3-dioxygenase 1 (IDO1) inhibitor with an EC50 of 17 nM, extracted from patent WO2019040102A1, example 43[1].
CAS Number
2291164-02-6
UNSPSC
12352005
Target
Indoleamine 2,3-Dioxygenase (IDO)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ido-in-13.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC(C2=CC=CN3C2=CN=C3C4=CC=CC(F)=C4F)=CN=C1C)NC5=CC=C(F)C=C5
Molecular Formula
C26H17F3N4O
Molecular Weight
458.43
References & Citations
[1]Mark J. BARTLETT, et al. Therapeutic heterocyclic compounds. WO2019040102A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ido-IN-13
CAS Number2291164-02-6
PubChem CID137521135
IUPAC Name5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylpyridine-3-carboxamide
Molecular FormulaC26H17F3N4O
Molecular Weight458.4
XLogP5.6
Topological Polar Surface Area59.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity706
SMILES
CC1=C(C=C(C=N1)C2=CC=CN3C2=CN=C3C4=C(C(=CC=C4)F)F)C(=O)NC5=CC=C(C=C5)F
InChI
InChI=1S/C26H17F3N4O/c1-15-21(26(34)32-18-9-7-17(27)8-10-18)12-16(13-30-15)19-5-3-11-33-23(19)14-31-25(33)20-4-2-6-22(28)24(20)29/h2-14H,1H3,(H,32,34)
InChIKey
MBXPCHYYQRPOOA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ido-IN-13
CAS: 2291164-02-6
CID: 137521135
Formula: C26H17F3N4O
MW: 458.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.4
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass458.13544566
Monoisotopic Mass458.13544566
Topological Polar Surface Area59.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity706
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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