Details of the Drug

General Information of Drug (ID: DM1L7PN)

Drug Name
2-Propyl-pentanoic acid 4-sulfamoyl-benzyl ester
Synonyms CHEMBL107722; 2-Propyl-pentanoic acid 4-sulfamoyl-benzyl ester; BDBM50108587; ZINC13471991; 2-Propylvaleric acid 4-sulfamoylbenzyl 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) 313.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H23NO4S
IUPAC Name
(4-sulfamoylphenyl)methyl 2-propylpentanoate
Canonical SMILES
CCCC(CCC)C(=O)OCC1=CC=C(C=C1)S(=O)(=O)N
InChI
InChI=1S/C15H23NO4S/c1-3-5-13(6-4-2)15(17)20-11-12-7-9-14(10-8-12)21(16,18)19/h7-10,13H,3-6,11H2,1-2H3,(H2,16,18,19)
InChIKey
MSITXBOMUACCFV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10881548
TTD ID
D0EX9Q

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase IV (CA-IV) TTZHA0O CAH4_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 IV (CA-IV) DTT CA4 1.58E-77 -2.02 -1.77
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors: anticonvulsant sulfonamides incorporating valproyl and other lipophilic moieties. J Med Chem. 2002 Jan 17;45(2):312-20.