Details of the Drug

General Information of Drug (ID: DMCUSH1)

Drug Name
2-Amino-indan-5-sulfonic acid
Synonyms 2-amino-2,3-dihydro-1H-indene-5-sulfonic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 213.26
Logarithm of the Partition Coefficient (xlogp) -2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H11NO3S
IUPAC Name
2-amino-2,3-dihydro-1H-indene-5-sulfonic acid
Canonical SMILES
C1C(CC2=C1C=CC(=C2)S(=O)(=O)O)N
InChI
InChI=1S/C9H11NO3S/c10-8-3-6-1-2-9(14(11,12)13)5-7(6)4-8/h1-2,5,8H,3-4,10H2,(H,11,12,13)
InChIKey
NVRZETXANFNFEF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44395769
TTD ID
D0C4QB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [1]
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [2]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [2]
Carbonic anhydrase XII (CA-XII) TTSYM0R CAH12_HUMAN Inhibitor [1]
Carbonic anhydrase XIV (CA-XIV) TTEYTKG CAH14_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 XII (CA-XII) DTT CA12 3.29E-21 1.27 1.02
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase XIV (CA-XIV) DTT CA14 5.79E-07 -0.09 -0.16
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 Indanesulfonamides as carbonic anhydrase inhibitors and anticonvulsant agents: structure-activity relationship and pharmacological evaluation. Eur J Med Chem. 2008 Dec;43(12):2853-60.
2 Carbonic anhydrase inhibitors. Design of anticonvulsant sulfonamides incorporating indane moieties. Bioorg Med Chem Lett. 2004 Dec 6;14(23):5781-6.