Details of the Drug

General Information of Drug (ID: DMDTRZ2)

Drug Name
2-Morpholin-4-yl-N-(4-sulfamoyl-phenyl)-acetamide
Synonyms
91533-01-6; 2-morpholin-4-yl-N-(4-sulfamoylphenyl)acetamide; CHEMBL180943; Sulfanilamide, N4-(alpha-morpholinoacetyl)-; 2-(morpholin-4-yl)-N-(4-sulfamoylphenyl)acetamide; N4-(alpha-Morpholinoacetyl)sulfanilamide; AE-848/36321029; 2-Morpholin-4-yl-N-(4-sulfamoyl-phenyl)-acetamide; AC1L47H0; SCHEMBL15798186; DTXSID70238616; MolPort-000-225-319; BDBM50157946; ZINC19901027; STL294445; AKOS001028531; MCULE-6306887577; ST086382; SR-01000467406; SR-01000467406-1; Z46180370; 4-Morpholineacetamide, N-(4-(aminosulfonyl)phenyl)-
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) 299.35
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C12H17N3O4S
IUPAC Name
2-morpholin-4-yl-N-(4-sulfamoylphenyl)acetamide
Canonical SMILES
C1COCCN1CC(=O)NC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C12H17N3O4S/c13-20(17,18)11-3-1-10(2-4-11)14-12(16)9-15-5-7-19-8-6-15/h1-4H,5-9H2,(H,14,16)(H2,13,17,18)
InChIKey
ZKUIDNFBWWVULC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
180598
ChEBI ID
CHEMBL180943
CAS Number
91533-01-6
TTD ID
D0D0BO
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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]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [1]
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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
Carbonic anhydrase IX (CA-IX) DTT CA9 1.12E-10 -0.03 -0.09
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References

1 Carbonic anhydrase inhibitors. Novel sulfanilamide/acetazolamide derivatives obtained by the tail approach and their interaction with the cytosolic... Bioorg Med Chem Lett. 2005 Jan 17;15(2):367-72.