HT1042   Click here for help

GtoPdb Ligand ID: 8649

Compound class: Synthetic organic
Comment: HT1042 is reported to inhibit the β5i component of the 20S proteasome complex [1], which is constitutively expressed in dendritic cells and lymphocytes, and is induced in other cells by some cytokines to modulate antigen presentation [2]. Inhibitors selective for this immune system-associated 20S proteasome complex are expected to provide novel and more selective anti-inflammatory leads, compared to the current broad-spectrum proteasome inhibitor bortezomib used in the clinic.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 114.48
Molecular weight 223.99
XLogP 2.11
No. Lipinski's rules broken 0
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Canonical SMILES O=c1snc(o1)c1cccc(c1)[N+](=O)[O-]
Isomeric SMILES O=c1snc(o1)c1cccc(c1)[N+](=O)[O-]
InChI InChI=1S/C8H4N2O4S/c11-8-14-7(9-15-8)5-2-1-3-6(4-5)10(12)13/h1-4H
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
CAS Registry No. 23589-77-7 (source: PubChem)
ChEMBL Ligand CHEMBL3265177
GtoPdb PubChem SID 252166849
PubChem CID 325597
Search Google for chemical match using the InChIKey QBAZATRGWRVUFN-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey QBAZATRGWRVUFN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QBAZATRGWRVUFN-UHFFFAOYSA-N