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
ChEBI ID
CHEMBL608140
TTD ID
D03CWL
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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]
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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
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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.