Details of the Drug

General Information of Drug (ID: DMO6IM1)

• Drug Name: group E 1682-2106
• Synonyms: CHEMBL1770295; 3-methyl-2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid; AC1NT1C6; GTPL5827; MolPort-000-500-334; BDBM50418364; AKOS016308025; AKOS002200571; ST50147548; UNM000000513101; group E 1682-2106 [PMID:16118363]; 3-METHYL-2-[(5Z)-5-(1-METHYL-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL]BUTANOIC ACID; 3-methyl-2-[5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-4-oxo-2-thioxo(1,3-thia zolidin-3-yl)]butanoic 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 (mw); 376.5
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C17H16N2O4S2
  IUPAC Name: 3-methyl-2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
  Canonical SMILES: CC(C)C(C(=O)O)N1C(=O)/C(=C/2\\C3=CC=CC=C3N(C2=O)C)/SC1=S
  InChI: InChI=1S/C17H16N2O4S2/c1-8(2)12(16(22)23)19-15(21)13(25-17(19)24)11-9-6-4-5-7-10(9)18(3)14(11)20/h4-8,12H,1-3H3,(H,22,23)/b13-11-
  InChIKey: ICRQMQBVDGOOFY-QBFSEMIESA-N
• Cross-matching ID:
  PubChem CID: 5322194
  TTD ID: D00OMW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
N-formyl peptide receptor (FPR1)	TT5Y4EM	FPR1_HUMAN	Antagonist	[1]

References

• [1] Integration of virtual screening with high-throughput flow cytometry to identify novel small molecule formylpeptide receptor antagonists. Mol Pharmacol. 2005 Nov;68(5):1301-10.