Details of the Drug

General Information of Drug (ID: DMOE8LT)

• Drug Name: IODOSUPROFEN
• Synonyms: Iodosuprofen; CHEMBL589253; AC1NE3NB; BDBM50308510; 2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 386.21
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C14H11IO3S
  IUPAC Name: 2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid
  Canonical SMILES: CC(C1=CC=C(C=C1)C(=O)C2=CC=C(S2)I)C(=O)O
  InChI: InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)
  InChIKey: UIZPHGUBGPJBAR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4636051
  TTD ID: D0T5DO

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]

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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

References

• [1] In silico search for multi-target anti-inflammatories in Chinese herbs and formulas. Bioorg Med Chem. 2010 Mar 15;18(6):2204-2218.