General Information of Drug (ID: DMX4QKU)

Drug Name
N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
Synonyms
41472-49-5; N-(4-Sulfamoylphenethyl)acetamide; N-[2-(4-sulfamoylphenyl)ethyl]acetamide; N-{2-[4-(Aminosulfonyl)phenyl]ethyl}acetamide; N-(2-(4-(Aminosulphonyl)phenyl)ethyl)acetamide; N-Acetyl-4-(2-aminoethyl)benzenesulfonamide; 2nns; 2nmx; EINECS 255-386-5; 4-(2-Acetylaminoethyl)benzenesulfonamide; AC1LF2Y7; Oprea1_087799; CBDivE_010614; SCHEMBL9016571; DTXSID10194368; MolPort-000-563-758; IIMGUEXQORZTID-UHFFFAOYSA-N; ZINC188952; HMS3604G22; HMS1786I07; DK-42; p-(2-acetamidoethyl)benzenesulfonamide; AKOS000987732
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) 242.3
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H14N2O3S
IUPAC Name
N-[2-(4-sulfamoylphenyl)ethyl]acetamide
Canonical SMILES
CC(=O)NCCC1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)
InChIKey
IIMGUEXQORZTID-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
745994
CAS Number
41472-49-5
DrugBank ID
DB08155
TTD ID
D0M7QA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]
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 I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
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 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.