Details of the Drug

General Information of Drug (ID: DMRMAOI)

Drug Name
4-(2,4-dichlorophenyl)-1-tosylpyrrolidin-3-amine
Synonyms CHEMBL245552
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) 385.3
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H18Cl2N2O2S
IUPAC Name
4-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC(C(C2)N)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H18Cl2N2O2S/c1-11-2-5-13(6-3-11)24(22,23)21-9-15(17(20)10-21)14-7-4-12(18)8-16(14)19/h2-8,15,17H,9-10,20H2,1H3
InChIKey
XFWVFJXNYYSICX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44440628
TTD ID
D02RIE

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.