Details of the Drug

General Information of Drug (ID: DMGDY4X)

Drug Name
1-benzyl-4-(2,4-dichlorophenyl)pyrrolidin-3-amine
Synonyms 1-benzyl-4-(2,4-dichlorophenyl)pyrrolidin-3-amine; CHEMBL395208
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) 321.2
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H18Cl2N2
IUPAC Name
1-benzyl-4-(2,4-dichlorophenyl)pyrrolidin-3-amine
Canonical SMILES
C1C(C(CN1CC2=CC=CC=C2)N)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H18Cl2N2/c18-13-6-7-14(16(19)8-13)15-10-21(11-17(15)20)9-12-4-2-1-3-5-12/h1-8,15,17H,9-11,20H2
InChIKey
OHYGBKLWBNYXTE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44440618
TTD ID
D06AUB

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 Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibito... Bioorg Med Chem Lett. 2007 Apr 1;17(7):2005-12.