Details of the Drug

General Information of Drug (ID: DMVIQ7F)

Drug Name
4-(2,3-Dihydro-1H-phenalen-1-yl)-1H-imidazole
Synonyms CHEMBL105328; 178556-61-1; CTK0A6889; DTXSID50441101; 4-[(2,3-Dihydro-1H-phenalen)-1-yl]-1H-imidazole; 1H-Imidazole, 4-(2,3-dihydro-1H-phenalen-1-yl)-
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) 234.29
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H14N2
IUPAC Name
5-(2,3-dihydro-1H-phenalen-1-yl)-1H-imidazole
Canonical SMILES
C1CC2=CC=CC3=C2C(=CC=C3)C1C4=CN=CN4
InChI
InChI=1S/C16H14N2/c1-3-11-5-2-6-14-13(15-9-17-10-18-15)8-7-12(4-1)16(11)14/h1-6,9-10,13H,7-8H2,(H,17,18)
InChIKey
KFGFWNKBPWPCKX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10513867
CAS Number
178556-61-1
TTD ID
D09NXU

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]
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 Medetomidine analogs as alpha 2-adrenergic ligands. 2. Design, synthesis, and biological activity of conformationally restricted naphthalene deriva... J Med Chem. 1996 Jul 19;39(15):3001-13.