Details of the Drug

General Information of Drug (ID: DMS5XRY)

• Drug Name: PNU-107859
• Synonyms: PNU-107859; 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE; CHEMBL249847; ATT; 3usn; AC1N9ZM9; SCHEMBL6954588; RKWXKADYTDWZIJ-VIFPVBQESA-N; ZINC6379443; BDBM50241372; DB07390; N-methyl-Nalpha-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide; (2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide; (S)-1-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-3-(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)urea

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); 337.4
  Logarithm of the Partition Coefficient (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C13H15N5O2S2
  IUPAC Name: (2S)-N-methyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
  Canonical SMILES: CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)NC2=NNC(=S)S2
  InChI: InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
  InChIKey: RKWXKADYTDWZIJ-VIFPVBQESA-N
• Cross-matching ID:
  PubChem CID: 4369084
  ChEBI ID: CHEMBL249847
  DrugBank ID: DB07390
  TTD ID: D0F7BE
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-3 (MMP-3)	TTUZ2L5	MMP3_HUMAN	Inhibitor	[1]

References

• [1] A molecular basis for the selectivity of thiadiazole urea inhibitors with stromelysin-1 and gelatinase-A from generalized born molecular dynamics s... J Med Chem. 2004 Jun 3;47(12):3065-74.