Details of the Drug

General Information of Drug (ID: DMFBD3K)

Drug Name
2-cyclohexylamido-5-sulfonamidoindane
Synonyms CHEMBL204990; 2-cyclohexylamido-5-sulfonamidoindane; Indanesulfonamide Derivative 12b; BDBM11033
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) 322.4
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H22N2O3S
IUPAC Name
N-(5-sulfamoyl-2,3-dihydro-1H-inden-2-yl)cyclohexanecarboxamide
Canonical SMILES
C1CCC(CC1)C(=O)NC2CC3=C(C2)C=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C16H22N2O3S/c17-22(20,21)15-7-6-12-8-14(9-13(12)10-15)18-16(19)11-4-2-1-3-5-11/h6-7,10-11,14H,1-5,8-9H2,(H,18,19)(H2,17,20,21)
InChIKey
PUAFUZDTMVHXBP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11623958
TTD ID
D0HN0R

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.