Details of the Drug

General Information of Drug (ID: DMCJHK2)

• Drug Name: 3ts4
• Synonyms: N-{3-[4-(4-Phenylthiophen-2-Yl)phenyl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide; US8691753, 96; 3ts4; SCHEMBL6868348; CHEMBL1232492; BDBM120246; US8691753, 95; N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 565.6
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C29H31N3O7S
  IUPAC Name: (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
  Canonical SMILES: C1=CC=C(C=C1)C2=CSC(=C2)C3=CC=C(C=C3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
  InChI: InChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t22-,23-/m0/s1
  InChIKey: MMIHYNVQXYWTFM-GOTSBHOMSA-N
• Cross-matching ID:
  PubChem CID: 46861563
  TTD ID: D0KZ0M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-10 (MMP-10)	TTXLEG7	MMP10_HUMAN	Inhibitor	[1]

References

• [1] Pseudodipeptides as MMP inhibitors. US8691753.