Details of the Drug

General Information of Drug (ID: DMJ0W43)

• Drug Name: P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid
• Synonyms: P-(2'-Iodo-5'-thenoyl)hydrotropic acid; P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID; (2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid; ISF; AC1L9LAE; DB03752; (2S)-2-{4-[(5-iodothiophen-2-yl)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: (2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid
  Canonical SMILES: C[C@@H](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)/t8-/m0/s1
  InChIKey: UIZPHGUBGPJBAR-QMMMGPOBSA-N
• Cross-matching ID:
  PubChem CID: 447834
  DrugBank ID: DB03752
  TTD ID: D06GSY

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] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.