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
  DrugBank ID: DB07390
  TTD ID: D0F7BE

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.