Details of the Drug

General Information of Drug (ID: DMZLQ5W)

Drug Name
S-34324
Synonyms CHEMBL90997; S-34324; SCHEMBL6949357; BDBM50131357; 4-(5-Fluoro-2-indanylmethyl)-2-imidazoline; L001645
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) 218.27
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H15FN2
IUPAC Name
5-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]-4,5-dihydro-1H-imidazole
Canonical SMILES
C1C(CC2=C1C=CC(=C2)F)CC3CN=CN3
InChI
InChI=1S/C13H15FN2/c14-12-2-1-10-3-9(4-11(10)6-12)5-13-7-15-8-16-13/h1-2,6,8-9,13H,3-5,7H2,(H,15,16)
InChIKey
HBMJQYDGBNSZMC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10220053
TTD ID
D0FU5E

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2B (ADRA2B) TTWM4TY ADA2B_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Inhibitor [1]
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_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-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of a new series of centrally active tricyclic isoxazoles combining serotonin (5-HT) reuptake inhibition with alpha2-adrenoceptor blocking... J Med Chem. 2005 Mar 24;48(6):2054-71.