Details of the Drug

General Information of Drug (ID: DMHPME3)

• Drug Name: PMID18163548C4
• Synonyms: 7IN; 1vja; AC1L9MNX; GTPL6545; BDBM50231520; US8476306, 6.12

Indication

Disease Entry	ICD 11	Status	REF
Myocardial ischemia	BA6Z	Clinical trial	[1]
Reperfusion injury	ND56.Z	Clinical trial	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 477.5
  Logarithm of the Partition Coefficient (xlogp); -1.3
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C21H27N5O6S
  IUPAC Name: (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-3-hydroxypropanamide
  Canonical SMILES: C1=CC=C(C=C1)CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCC2=CC=C(C=C2)C(=N)N
  InChI: InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1
  InChIKey: ZNOKJHWJKULOGM-ZWKOTPCHSA-N
• Cross-matching ID:
  PubChem CID: 449051
  ChEBI ID: CHEMBL252937
  TTD ID: D00EPS
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Urokinase-type plasminogen activator (PLAU)	TTGY7WI	UROK_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Myocardial ischemia
• ICD Disease Classification: BA6Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Urokinase-type plasminogen activator (PLAU)	DTT	PLAU	5.32E-70	1.07	1.82

References

• [1] Fragment-based discovery of mexiletine derivatives as orally bioavailable inhibitors of urokinase-type plasminogen activator. J Med Chem. 2008 Jan 24;51(2):183-6.