Details of the Drug

General Information of Drug (ID: DM02Q8N)

Drug Name
4-Benzo[b]thiophen-4-yl-1H-imidazole
Synonyms CHEMBL30534; 4-Benzo[b]thiophen-4-yl-1H-imidazole; 1H-Imidazole, 5-benzo[b]thien-4-yl-; SCHEMBL1502418; BDBM50085681; 4-(1H-Imidazole-4-yl)benzo[b]thiophene
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) 200.26
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H8N2S
IUPAC Name
5-(1-benzothiophen-4-yl)-1H-imidazole
Canonical SMILES
C1=CC(=C2C=CSC2=C1)C3=CN=CN3
InChI
InChI=1S/C11H8N2S/c1-2-8(10-6-12-7-13-10)9-4-5-14-11(9)3-1/h1-7H,(H,12,13)
InChIKey
QRRRICPYXPJYEH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10176567
TTD ID
D0H3NA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-1B (ADRA1B) TTBRKXS ADA1B_HUMAN Inhibitor [1]
Adrenergic receptor alpha-1D (ADRA1D) TT34BHT ADA1D_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [2]
Adrenergic receptor alpha-2B (ADRA2B) TTWM4TY ADA2B_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
Adrenergic receptor alpha-1A (ADRA1A) DTT ADRA1A 9.43E-01 -0.03 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 alpha(2) Adrenoceptor agonists as potential analgesic agents. 2. Discovery of 4-(4-Imidazo)-1,3-dimethyl-6,7-dihydrothianaphthene [corrected] as a ... J Med Chem. 2000 Mar 9;43(5):765-8.
2 Alpha(2) adrenoceptor agonists as potential analgesic agents. 2. Discovery of 4-(4-imidazo)-1,3-dimethyl-6,7-dihydro-thianaphthene as a high-affini... J Med Chem. 2000 Apr 6;43(7):1423-6.