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NU223612

CAT: 0931-T74992-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T74992-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2759420-43-2
Target
PROTACs, IDO, Indoleamine 2,3-Dioxygenase (IDO), Others
Related Pathways
Others, Metabolism, PROTAC
Bioactivity
NU223612 is a potent PROTAC (PROTACs) specifically targeting and degrading indoleamine 2,3-dioxygenase 1 (IDO1) (Indoleamine 2,3-Dioxygenase (IDO) ) via CRBN-mediated proteasomal degradation, demonstrating a binding affinity (Kd) of 640 nM for IDO1 and 290 nM for CRBN. Importantly, NU223612 is capable of crossing the blood-brain barrier (BBB) [1].
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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

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