Details of the Drug

General Information of Drug (ID: DM53AS0)

• Drug Name: N-isoleucylthiazolidine
• Synonyms: UNII-SDH8E9EM4L; SDH8E9EM4L; CHEMBL98408; 1-Pentanone, 2-amino-3-methyl-1-(3-thiazolidinyl)-, (2S,3S)-; thiazolidide 2; AC1OCFGU; 3-(L-Ile-)Thiazolidine; BMCL15687 Compound 4; (S)-Isoleucine Thiazolidide; SCHEMBL353709; BDBM11464; ZINC3931585

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); 202.32
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C9H18N2OS
  IUPAC Name: (2S,3S)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)pentan-1-one
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N1CCSC1)N
  InChI: InChI=1S/C9H18N2OS/c1-3-7(2)8(10)9(12)11-4-5-13-6-11/h7-8H,3-6,10H2,1-2H3/t7-,8-/m0/s1
  InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
• Cross-matching ID:
  PubChem CID: 6918465
  CAS Number: 136259-20-6
  TTD ID: D0N1FU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dipeptidyl peptidase 4 (DPP-4)	TTDIGC1	DPP4_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dipeptidyl peptidase 4 (DPP-4)	DTT	DPP4	9.54E-01	-0.27	-1.85

References

• [1] 2-[3-[2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethylamino]-3-methyl-1-oxobutyl]- 1,2,3,4-tetrahydroisoquinoline: a potent, selective, and orally bioava... J Med Chem. 2006 Jan 12;49(1):373-80.