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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL98408
CAS Number
136259-20-6
TTD ID
D0N1FU
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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]
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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
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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.