Products for Research Use Only
RegisterLogin

NU223612

CAT: 0013-GTR19220739-01Size: 25 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0013-GTR19220739-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
NU223612 is a brain-penetrant PROTAC degrader of indoleamine 2,3-dioxygenase 1 (IDO1) that recruits the CRBN E3 ligase. With affinities of 640 nM for IDO1 and 290 nM for CRBN, it induces proteasomal degradation. This molecule is a valuable tool for investigating IDO1's role in immunology and neuroscience in both cellular and animal models.
CAS Number
2759420-43-2
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
O=C1C=2C (C (=O) N1C3C (=O) NC (=O) CC3) =CC=CC2NCCOCCOCCC (=O) N4CCC (OC5=CC=C (NC ([C@H] (C) [C@@]6 (CC[C@@H] (CC6) C=7C8=C (N=CC7) C=CC (F) =C8) [H]) =O) C=C5) CC4
Molecular Formula
C49H55FN6O9
Molecular Weight
890.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 166176927
CAS Number2759420-43-2
PubChem CID166176927
IUPAC Name(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
Molecular FormulaC49H55FN6O9
Molecular Weight891.0
XLogP6
Topological Polar Surface Area186
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count65
Formal Charge0
Complexity1670
SMILES
C[C@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC=C(C=C4)OC5CCN(CC5)C(=O)CCOCCOCCNC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O
InChI
InChI=1S/C49H55FN6O9/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(59)53-34-10-12-35(13-11-34)65-36-18-23-55(24-19-36)44(58)20-25-63-27-28-64-26-22-52-41-4-2-3-38-45(41)49(62)56(48(38)61)42-15-16-43(57)54-47(42)60/h2-4,9-14,17,21,29-32,36,42,52H,5-8,15-16,18-20,22-28H2,1H3,(H,53,59)(H,54,57,60)/t30-,31?,32?,42?/m1/s1
InChIKey
PLYOHMQINGIYDN-LVMIGYEDSA-N
Chemical Structure
2D Structure
2D structure of CID 166176927
CAS: 2759420-43-2
CID: 166176927
Formula: C49H55FN6O9
MW: 891.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight891.0
XLogP36
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass890.40145552
Monoisotopic Mass890.40145552
Topological Polar Surface Area186 Ų
Heavy Atom Count65
Formal Charge0
Complexity1670
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

Alternative Products

CatalogName
MBS5816915NU223612

Popular Products