Details of the Drug

General Information of Drug (ID: DMZGX48)

Drug Name
SX-517
Synonyms
SX-517; GTPL8501; SCHEMBL13197143; CHEMBL3342269; BDBM150811; US8981106, 1 (SX-517); N-(4-Fluorophenyl)-6-[2-(dihydroxyboryl)benzylthio]nicotinamide; [2-[[5-[(4-fluorophenyl)carbamoyl]pyridin-2-yl]sulfanylmethyl]phenyl]boronic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 382.2
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C19H16BFN2O3S
IUPAC Name
[2-[[5-[(4-fluorophenyl)carbamoyl]pyridin-2-yl]sulfanylmethyl]phenyl]boronic acid
Canonical SMILES
B(C1=CC=CC=C1CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F)(O)O
InChI
InChI=1S/C19H16BFN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,25-26H,12H2,(H,23,24)
InChIKey
VZRIHFZJVIOJBE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46897162
TTD ID
D09MAZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 2 (CXCR2) TT30C9G CXCR2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-X-C chemokine receptor type 2 (CXCR2) DTT CXCR2 8.82E-01 -0.23 -0.21
C-X-C chemokine receptor type 2 (CXCR2) DTT CXCR2 1.34E-01 0.21 0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of 2-[5-(4-Fluorophenylcarbamoyl)pyridin-2-ylsulfanylmethyl]phenylboronic Acid (SX-517): Noncompetitive Boronic Acid Antagonist of CXCR1 and CXCR2. J Med Chem. 2014 Oct 23;57(20):8378-97.