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
ChEBI ID
CHEMBL186263
TTD ID
D0C4QB
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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]
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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 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
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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.