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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL92154
TTD ID
D0O9JX
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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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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