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IDO1 ligand-1

CAT: 0804-HY-173067Size: 1 EachDry Ice: NoHazardous: No
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Description
IDO1 ligand-1 is the target protein ligand of PROTAC NU227326. NU227326 can be used to degrade IDO1[1].
CAS Number
3048196-74-0
UNSPSC
12352005
Target
Indoleamine 2,3-Dioxygenase (IDO) ; Ligands for Target Protein for PROTAC
Related Pathways
Metabolic Enzyme/Protease; PROTAC
Field of Research
Others
Smiles
O=C(NC1=CC=CC(OC2CCNCC2)=C1)[C@H](C)[C@@]3([H])CC[C@](C4=C5C(C=CC(F)=C5)=NC=C4)([H])CC3
Molecular Formula
C29H34FN3O2
Molecular Weight
475.60
References & Citations
[1]Monsen PJ, et al. Rational Design and Optimization of a Potent IDO1 Proteolysis Targeting Chimera (PROTAC) . J Med Chem. 2025 Feb 27;68 (4) :4961-4987.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-piperidin-4-yloxyphenyl)propanamide
CAS Number3048196-74-0
PubChem CID171833665
IUPAC Name(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-piperidin-4-yloxyphenyl)propanamide
Molecular FormulaC29H34FN3O2
Molecular Weight475.6
XLogP6
Topological Polar Surface Area63.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity679
SMILES
C[C@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC(=CC=C4)OC5CCNCC5
InChI
InChI=1S/C29H34FN3O2/c1-19(29(34)33-23-3-2-4-25(18-23)35-24-11-14-31-15-12-24)20-5-7-21(8-6-20)26-13-16-32-28-10-9-22(30)17-27(26)28/h2-4,9-10,13,16-21,24,31H,5-8,11-12,14-15H2,1H3,(H,33,34)/t19-,20?,21?/m1/s1
InChIKey
IRFYXYQFYLLLQP-QNGMFEMESA-N
Chemical Structure
2D Structure
2D structure of (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-piperidin-4-yloxyphenyl)propanamide
CAS: 3048196-74-0
CID: 171833665
Formula: C29H34FN3O2
MW: 475.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.6
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass475.26350550
Monoisotopic Mass475.26350550
Topological Polar Surface Area63.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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MBS5806319IDO1/2-IN-1 hydrochloride
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