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NU227326

CAT: 0804-HY-173066-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-173066-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NU227326 is the PROTAC degrader for Indoleamine 2,3-dioxygenase 1 (IDO1) with DC50 of 4.5 nM. NU227326 degrades IDO1 in cell U87 and GBM43 with DC50 of 7.1 nM and 11.8 nM. NU227326 exhibits good pharmacokinetic properties with a plasma half-life of 5.7 hours and a brain tissue half-life of 11.8 hours[1]. (Pink: ligand for target protein IDO1 ligand-1 ; Black: linker (HY-173068) ; Blue: ligand for E3 ligase Cereblon (HY-W087383) )
CAS Number
3048196-52-4
UNSPSC
12352005
Target
Indoleamine 2,3-Dioxygenase (IDO) ; PROTACs
Related Pathways
Metabolic Enzyme/Protease; PROTAC
Field of Research
Cancer
Smiles
O=C(NC1=CC=CC(OC2CCN(C(CN3CCC(N4CCN(C5=CC6=C(C(N(C(CC7)C(NC7=O)=O)C6=O)=O)C=C5)CC4)CC3)=O)CC2)=C1)[C@H](C)[C@@]8([H])CC[C@](C9=C%10C(C=CC(F)=C%10)=NC=C9)([H])CC8
Molecular Formula
C53H61FN8O7
Molecular Weight
941.10
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
Isoform
IDO1

Chemical Information

(2R)-N-[3-[1-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CAS Number3048196-52-4
PubChem CID171833698
IUPAC Name(2R)-N-[3-[1-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
Molecular FormulaC53H61FN8O7
Molecular Weight941.1
XLogP6.4
Topological Polar Surface Area165
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count69
Formal Charge0
Complexity1860
SMILES
C[C@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC(=CC=C4)OC5CCN(CC5)C(=O)CN6CCC(CC6)N7CCN(CC7)C8=CC9=C(C=C8)C(=O)N(C9=O)C1CCC(=O)NC1=O
InChI
InChI=1S/C53H61FN8O7/c1-33(34-5-7-35(8-6-34)42-15-20-55-46-12-9-36(54)29-44(42)46)50(65)56-37-3-2-4-41(30-37)69-40-18-23-61(24-19-40)49(64)32-58-21-16-38(17-22-58)59-25-27-60(28-26-59)39-10-11-43-45(31-39)53(68)62(52(43)67)47-13-14-48(63)57-51(47)66/h2-4,9-12,15,20,29-31,33-35,38,40,47H,5-8,13-14,16-19,21-28,32H2,1H3,(H,56,65)(H,57,63,66)/t33-,34?,35?,47?/m1/s1
InChIKey
LDFDXTNMCGLUMQ-VOYGFYKOSA-N
Chemical Structure
2D Structure
2D structure of (2R)-N-[3-[1-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CAS: 3048196-52-4
CID: 171833698
Formula: C53H61FN8O7
MW: 941.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight941.1
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass940.46472448
Monoisotopic Mass940.46472448
Topological Polar Surface Area165 Ų
Heavy Atom Count69
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T205704-01NU227326

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