Details of the Drug

General Information of Drug (ID: DMEAI6V)

Drug Name
1-(3,5-difluorobenzyl)-1H-imidazole
Synonyms
1-(3,5-difluorobenzyl)-1H-imidazole; CHEMBL446946; 170166-01-5; SCHEMBL10518956; CTK0E4909; DTXSID20474067; 1-(3,5-Difluorobenzyl)imidazole; ZINC36466875; BDBM50188089; AKOS027391623; 1-[(3,5-difluorophenyl)methyl]-1H-imidazole; 1H-Imidazole, 1-[(3,5-difluorophenyl)methyl]-
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) 194.18
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H8F2N2
IUPAC Name
1-[(3,5-difluorophenyl)methyl]imidazole
Canonical SMILES
C1=CN(C=N1)CC2=CC(=CC(=C2)F)F
InChI
InChI=1S/C10H8F2N2/c11-9-3-8(4-10(12)5-9)6-14-2-1-13-7-14/h1-5,7H,6H2
InChIKey
HGEAQRQBZSYPGD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11830301
CAS Number
170166-01-5
TTD ID
D02HTG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 17-alpha-monooxygenase (S17AH) TTRA5BZ CP17A_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 17-alpha-monooxygenase (S17AH) DTT CYP17A1 6.87E-01 0.07 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biochemical evaluation of a range of potent benzyl imidazole-based compounds as potential inhibitors of the enzyme complex 17alpha-hy... Bioorg Med Chem Lett. 2006 Aug 1;16(15):4011-5.