Details of the Drug

General Information of Drug (ID: DMXVQJI)

Drug Name
(S)-pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
Synonyms
CHEMBL403882; L-Prolin-pyrrolidid; (S)-1-prolylpyrrolidine; 1-(L-Prolyl)pyrrolidine; (S)-pyrrolidin-1-yl(pyrrolidin-2-yl)methanone; 41721-00-0; SCHEMBL1383434; HDLWINONZUFKQV-QMMMGPOBSA-N; ZINC11754367; BDBM50228295; AKOS022180332; AJ-60015; Pyrrolidine, 1-[(2S)-2-pyrrolidinylcarbonyl
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) 168.24
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H16N2O
IUPAC Name
pyrrolidin-1-yl-[(2S)-pyrrolidin-2-yl]methanone
Canonical SMILES
C1CCN(C1)C(=O)[C@@H]2CCCN2
InChI
InChI=1S/C9H16N2O/c12-9(8-4-3-5-10-8)11-6-1-2-7-11/h8,10H,1-7H2/t8-/m0/s1
InChIKey
HDLWINONZUFKQV-QMMMGPOBSA-N
Cross-matching ID
PubChem CID
13578534
TTD ID
D07IJU

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 Design and synthesis of DPP-IV inhibitors lacking the electrophilic nitrile group. Bioorg Med Chem. 2008 Feb 15;16(4):1613-31.