Details of the Drug

General Information of Drug (ID: DM8WB96)

Drug Name
5-Benzyloxy-benzo[b]thiophene-2-carboxamidine
Synonyms CHEMBL598385; 5-Benzyloxy-benzo[b]thiophene-2-carboxamidine; SCHEMBL13709665
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): 1 Molecular Weight (mw) 358.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H18N2OS
IUPAC Name
5-(4-phenylmethoxyphenyl)-1-benzothiophene-2-carboximidamide
Canonical SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=CC4=C(C=C3)SC(=C4)C(=N)N
InChI
InChI=1S/C22H18N2OS/c23-22(24)21-13-18-12-17(8-11-20(18)26-21)16-6-9-19(10-7-16)25-14-15-4-2-1-3-5-15/h1-13H,14H2,(H3,23,24)
InChIKey
VZVHZNRYOZAOJD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46233192
TTD ID
D0Y4KJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IX (F9) TTFEZ5Q FA9_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
Coagulation factor IX (F9) DTT F9 5.69E-01 -0.13 -0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Studies of benzothiophene template as potent factor IXa (FIXa) inhibitors in thrombosis. J Med Chem. 2010 Feb 25;53(4):1465-72.