Details of the Drug

General Information of Drug (ID: DMKR8BI)

Drug Name
1-(4-nitrophenethyl)pyrrolidine
Synonyms
1-(4-nitrophenethyl)pyrrolidine; CHEMBL273004; 168897-19-6; Pyrrolidine, 1-[2-(4-nitrophenyl)ethyl]-; SCHEMBL3156895; CTK0E5156; DTXSID90441428; YFOCDNYNVHXLJE-UHFFFAOYSA-N; BDBM50372307; ZINC29131362; 1-[2-(4-nitrophenyl)-ethyl]-pyrrolidine
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) 220.27
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H16N2O2
IUPAC Name
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
Canonical SMILES
C1CCN(C1)CCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O2/c15-14(16)12-5-3-11(4-6-12)7-10-13-8-1-2-9-13/h3-6H,1-2,7-10H2
InChIKey
YFOCDNYNVHXLJE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10536901
CAS Number
168897-19-6
TTD ID
D0S5ON

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H3 receptor (H3R) TT9JNIC HRH3_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
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In vitro SAR of pyrrolidine-containing histamine H3 receptor antagonists: trends across multiple chemical series. Bioorg Med Chem Lett. 2008 Jan 1;18(1):355-9.