NX-5948   Click here for help

GtoPdb Ligand ID: 12898

Synonyms: compound 195 [WO2021113557A1] | NX5948
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NX-5948 (Nurix Therapeutics) is an oral BTK protein degrader. It was designed as an alternative to BTK inhibitors for potential to treat B cell malignancies, including those that carry BTK mutations which confer resistance to existing BTK inhibitors [1-2]. In contrast to NX-2127 which degrades both BTK and IKZF3, NX-5948 selectively degrades BTK. We believe NX-5948 is compound 195 in patent WO2021113557A1 [3].
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 17
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 200.74
Molecular weight 806.96
XLogP 0.43
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
Canonical SMILES CN1CCN([C@@H]2CCCN(C2)C3=NC(=C(C(=O)N)N=C3)NC4=CC=C(C=C4)C5CCN(CC5)CC6CCN(CC6)C7=CC=C(C(=O)N[C@H]8CCC(=O)NC8=O)N=C7)C1=O
Isomeric SMILES CN1CCN([C@@H]2CCCN(C2)C3=NC(NC4=CC=C(C=C4)C5CCN(CC6CCN(CC6)C7=CN=C(C=C7)C(=O)N[C@H]8CCC(=O)NC8=O)CC5)=C(N=C3)C(N)=O)C1=O
InChI InChI=1S/C42H54N12O5/c1-50-21-22-54(42(50)59)32-3-2-16-53(26-32)35-24-45-37(38(43)56)39(48-35)46-30-6-4-28(5-7-30)29-14-17-51(18-15-29)25-27-12-19-52(20-13-27)31-8-9-33(44-23-31)40(57)47-34-10-11-36(55)49-41(34)58/h4-9,23-24,27,29,32,34H,2-3,10-22,25-26H2,1H3,(H2,43,56)(H,46,48)(H,47,57)(H,49,55,58)/t32-,34+/m1/s1
InChI Key HPTPDBYCFHFWJG-CWTKIQHKSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
3-[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]pyridin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
Synonyms Click here for help
compound 195 [WO2021113557A1] | NX5948
Database Links Click here for help
GtoPdb PubChem SID 485206019
PubChem CID 156464216
Search Google for chemical match using the InChIKey HPTPDBYCFHFWJG-CWTKIQHKSA-N
Search Google for chemicals with the same backbone HPTPDBYCFHFWJG
UniChem Compound Search for chemical match using the InChIKey HPTPDBYCFHFWJG-CWTKIQHKSA-N
UniChem Connectivity Search for chemical match using the InChIKey HPTPDBYCFHFWJG-CWTKIQHKSA-N