Details of the Drug

General Information of Drug (ID: DMPKBVR)

Drug Name
2-acetamido-5-sulfonamidoindane
Synonyms
CHEMBL184674; N-(5-Sulfamoyl-indan-2-yl)-acetamide; 2-acetamido-5-sulfonamidoindane; Indanesulfonamide Derivative 6; SCHEMBL1971499; N-(5-sulfamoyl-2,3-dihydro-1H-inden-2-yl)acetamide; BDBM11029; CTK6A0685; RVPDXKXWYPPTAL-UHFFFAOYSA-N; N-acetyl-5-sulfamyl-2-indanamine; Acetamide, N-[5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-; AKOS015966079; 74124-93-9
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) 254.31
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H14N2O3S
IUPAC Name
N-(5-sulfamoyl-2,3-dihydro-1H-inden-2-yl)acetamide
Canonical SMILES
CC(=O)NC1CC2=C(C1)C=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C11H14N2O3S/c1-7(14)13-10-4-8-2-3-11(17(12,15)16)6-9(8)5-10/h2-3,6,10H,4-5H2,1H3,(H,13,14)(H2,12,15,16)
InChIKey
RVPDXKXWYPPTAL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11414131
ChEBI ID
CHEMBL184674
CAS Number
74124-93-9
TTD ID
D00FGB
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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 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.