NU227326

CAT: 0931-T205704-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T205704-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

3048196-52-4

Target

PROTACs, IDO, Indoleamine 2,3-Dioxygenase (IDO)

Related Pathways

Metabolism, PROTAC

Bioactivity

NU227326 is a PROTAC degrader of indoleamine 2,3-dioxygenase 1 (IDO1) with a DC50 value of 4.5 nM. It effectively degrades IDO1 in U87 and GBM43 cells, with DC50 values of 7.1 nM and 11.8 nM, respectively. NU227326 exhibits favorable pharmacokinetic properties, with a plasma half-life of 5.7 hours and a brain tissue half-life of 11.8 hours. (Pink: ligand for target protein IDO1 ligand-1; Black: linker; Blue: ligand for E3 ligase Cereblon) .

Smiles

O=C1C=2C(C(=O)N1C3C(=O)NC(=O)CC3)=CC=C(C2)N4CCN(CC4)C5CCN(CC(=O)N6CCC(OC7=CC(NC([C@H](C)[C@]8(CC[C@H](CC8)C=9C%10=C(N=CC9)C=CC(F)=C%10)[H])=O)=CC=C7)CC6)CC5

Molecular Formula

C53H61FN8O7

Molecular Weight

941.099

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	3048196-52-4
PubChem CID	171833698
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 Formula	C53H61FN8O7
Molecular Weight	941.1
XLogP	6.4
Topological Polar Surface Area	165
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	11
Heavy Atom Count	69
Formal Charge	0
Complexity	1860

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

CAS: 3048196-52-4

CID: 171833698

Formula: C53H61FN8O7

MW: 941.1

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	941.1
XLogP3	6.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	11
Exact Mass	940.46472448
Monoisotopic Mass	940.46472448
Topological Polar Surface Area	165 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1860
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-173066-01	NU227326

NU227326

Chemical Information

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