Details of the Drug

General Information of Drug (ID: DM48HVI)

• Drug Name: JTT-551

Indication

Disease Entry	ICD 11	Status	REF
Type-2 diabetes	5A11	Terminated	[1]

• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 605.9
  Logarithm of the Partition Coefficient (xlogp); 6.8
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C34H43N3O3S2
  IUPAC Name: 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
  Canonical SMILES: CCCC(CCC)C1=CC=C(C=C1)OCC2=CC=C(C=C2)C3=CSC(=N3)CN(CC4=NC=C(S4)C(C)(C)C)CC(=O)O
  InChI: InChI=1S/C34H43N3O3S2/c1-6-8-25(9-7-2)26-14-16-28(17-15-26)40-22-24-10-12-27(13-11-24)29-23-41-32(36-29)20-37(21-33(38)39)19-31-35-18-30(42-31)34(3,4)5/h10-18,23,25H,6-9,19-22H2,1-5H3,(H,38,39)
  InChIKey: FKGBFRNVTCFMGU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 23080446
  TTD ID: D0DN1I

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein-tyrosine phosphatase 1B (PTP1B)	TTMS7KP	PTN1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Type-2 diabetes
• ICD Disease Classification: 5A11

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Protein-tyrosine phosphatase 1B (PTP1B)	DTT	PTPN1	9.44E-01	7.21E-03	0.08

References

• [1] Pharmacological effects of JTT-551, a novel protein tyrosine phosphatase 1B inhibitor, in diet-induced obesity mice. J Diabetes Res. 2014;2014:680348.