Details of the Drug

General Information of Drug (ID: DMWM814)

Drug Name
Methyl 3-(1-Benzyl-1H-imidazol-5-yl)-propanoate
Synonyms CHEMBL608140; Methyl 3-(1-Benzyl-1H-imidazol-5-yl)-propanoate; SCHEMBL9642312; FEWHBUJYQHXFMV-UHFFFAOYSA-N; BDBM50307219; 1-benzyl-5-imidazole propionic acid methyl ester
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) 244.29
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H16N2O2
IUPAC Name
methyl 3-(3-benzylimidazol-4-yl)propanoate
Canonical SMILES
COC(=O)CCC1=CN=CN1CC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O2/c1-18-14(17)8-7-13-9-15-11-16(13)10-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3
InChIKey
FEWHBUJYQHXFMV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14535954
TTD ID
D03CWL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 11-beta-hydroxylase (CYP11B1) TTIQUX7 C11B1_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
Steroid 11-beta-hydroxylase (CYP11B1) DTT CYP11B1 4.31E-04 -0.03 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, biological evaluation, and molecular modeling of 1-benzyl-1H-imidazoles as selective inhibitors of aldosterone synthase (CYP11B2). J Med Chem. 2010 Feb 25;53(4):1712-25.