Details of the Drug

General Information of Drug (ID: DMKJGLO)

Drug Name
ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE
Synonyms Ethyl 3-[4-(Aminosulfonyl)phenyl]propanoate; ethyl 3-(4-sulfamoylphenyl)propanoate; 2nnv; M29; 2nn7; AKOS009166834; DB08157; 4-PROPYL BENZENESULFONAMIDE ETHYL ESTER
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) 257.31
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H15NO4S
IUPAC Name
ethyl 3-(4-sulfamoylphenyl)propanoate
Canonical SMILES
CCOC(=O)CCC1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
InChIKey
OJBJALUJMRMNIR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16122582
DrugBank ID
DB08157
TTD ID
D00ZUQ
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.