Details of the Drug

General Information of Drug (ID: DMGCZOI)

Drug Name
(4-sulfamoylphenylethylthioureido)fluorescein
Synonyms CHEMBL501130; SCHEMBL13263774
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): 1 Molecular Weight (mw) 573.6
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C29H23N3O8S
IUPAC Name
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]benzoic acid
Canonical SMILES
C1=CC(=CC=C1CCNC(=O)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C29H23N3O8S/c30-41(38,39)20-6-1-16(2-7-20)11-12-31-29(37)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)40-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,38,39)(H2,31,32,37)
InChIKey
IYBVEUKFGRJHGL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44577440
TTD ID
D0BM2T

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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 IX (CA-IX) DTT CA9 6.08E-15 2.8 7.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Recent developments of carbonic anhydrase inhibitors as potential anticancer drugs. J Med Chem. 2008 Jun 12;51(11):3051-6.