Details of the Drug

General Information of Drug (ID: DM9ZRU2)

Drug Name
1-valproylamido-5-sulfonamidoindane
Synonyms CHEMBL204941; 1-valproylamido-5-sulfonamidoindane; Indanesulfonamide Derivative 11a; BDBM11030
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) 338.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H26N2O3S
IUPAC Name
2-propyl-N-(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)pentanamide
Canonical SMILES
CCCC(CCC)C(=O)NC1CCC2=C1C=CC(=C2)S(=O)(=O)N
InChI
InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-16-10-7-13-11-14(23(18,21)22)8-9-15(13)16/h8-9,11-12,16H,3-7,10H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKey
FCGKZIRRZCVIGR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11638641
TTD ID
D0KZ2D

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]
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
Carbonic anhydrase IX (CA-IX) DTT CA9 1.12E-10 -0.03 -0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Indanesulfonamides as carbonic anhydrase inhibitors. Toward structure-based design of selective inhibitors of the tumor-associated isozyme CA IX. J Med Chem. 2006 May 4;49(9):2743-9.