Details of the Drug

General Information of Drug (ID: DMVGK24)

• Drug Name: SC-58451
• Synonyms: SC-58451; SC58451; CHEMBL92154; SCHEMBL215231; ZINC6366; VZCIAZMKVAJRCL-UHFFFAOYSA-N; HY-U00239; BDBM50049041; CS-7410; 168433-84-9; 5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 342.4
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C20H19FO2S
  IUPAC Name: 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
  Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=C(CC3(C2)CC3)C4=CC=C(C=C4)F
  InChI: InChI=1S/C20H19FO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
  InChIKey: VZCIAZMKVAJRCL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9851770
  TTD ID: D0O9JX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_HUMAN	Inhibitor	[1]
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

References

• [1] Novel 1,2-diarylcyclobutenes: Selective and orally active cox-2 inhibitors, Bioorg. Med. Chem. Lett. 6(22):2677-2682 (1996).