Details of the Drug

General Information of Drug (ID: DMLTYPS)

Drug Name
N-[(4-bromo-1-benzothien-3-yl)methyl]sulfamide
Synonyms CHEMBL1084919; N-[(4-bromo-1-benzothien-3-yl)methyl]sulfamide; SCHEMBL4276579; FBZAPOBZDNKPQH-UHFFFAOYSA-N; BDBM50310430
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) 321.2
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H9BrN2O2S2
IUPAC Name
4-bromo-3-[(sulfamoylamino)methyl]-1-benzothiophene
Canonical SMILES
C1=CC2=C(C(=C1)Br)C(=CS2)CNS(=O)(=O)N
InChI
InChI=1S/C9H9BrN2O2S2/c10-7-2-1-3-8-9(7)6(5-15-8)4-12-16(11,13)14/h1-3,5,12H,4H2,(H2,11,13,14)
InChIKey
FBZAPOBZDNKPQH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11623927
TTD ID
D0LM8L

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_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
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel, broad-spectrum anticonvulsants containing a sulfamide group: advancement of N-((benzo[b]thien-3-yl)methyl)sulfamide (JNJ-26990990) into huma... J Med Chem. 2009 Dec 10;52(23):7528-36.