Details of the Drug

General Information of Drug (ID: DMV7QU3)

Drug Name
5-[5-Bromo-indan-(1E)-ylidenemethyl]-1H-imidazole
Synonyms
Imidazolylmethyleneindane 9a; AC1O70GV; BDBM8883; SCHEMBL4231848; CHEMBL177293; 5-[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)methyl]-1H-imidazole; 5-[(E)-(5-Bromo-2,3-dihydro-1H-inden-1-ylidene)methyl]-1H-imidazole
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) 275.14
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C13H11BrN2
IUPAC Name
5-[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)methyl]-1H-imidazole
Canonical SMILES
C1C/C(=C\\C2=CN=CN2)/C3=C1C=C(C=C3)Br
InChI
InChI=1S/C13H11BrN2/c14-11-3-4-13-9(5-11)1-2-10(13)6-12-7-15-8-16-12/h3-8H,1-2H2,(H,15,16)/b10-6+
InChIKey
SNWLVVNOSVKKRA-UXBLZVDNSA-N
Cross-matching ID
PubChem CID
6540042
TTD ID
D0E9WX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
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 and evaluation of imidazolylmethylenetetrahydronaphthalenes and imidazolylmethyleneindanes: potent inhibitors of aldosterone synthase. J Med Chem. 2005 Mar 24;48(6):1796-805.