Details of the Drug

General Information of Drug (ID: DMJMOAI)

Drug Name
4-iodophenyl-alaninyl-(S)-2-cyano-pyrrolidine
Synonyms SCHEMBL3260399; CHEMBL199881; BDBM11116; 4-substituted phenylalanine cyano-(S)-pyrrolidine deriv. 3
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) 369.2
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H16IN3O
IUPAC Name
(2S)-1-[(2S)-2-amino-3-(4-iodophenyl)propanoyl]pyrrolidine-2-carbonitrile
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)I)N)C#N
InChI
InChI=1S/C14H16IN3O/c15-11-5-3-10(4-6-11)8-13(17)14(19)18-7-1-2-12(18)9-16/h3-6,12-13H,1-2,7-8,17H2/t12-,13-/m0/s1
InChIKey
PQFUJTFHVDWNOF-STQMWFEESA-N
Cross-matching ID
PubChem CID
23645372
TTD ID
D0PB2M

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett. 2006 Jan 1;16(1):123-8.