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
• #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
  ChEBI ID: CHEMBL3342269
  TTD ID: D09MAZ
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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 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

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.