Details of the Drug

General Information of Drug (ID: DMK7QXA)

Drug Name
DIETHOXYFLOURESCEIN
Synonyms
DIETHOXYFLOURESCEIN; CHEMBL1257567; Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-diethoxy-; 21934-70-3; Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-diethoxy-; AC1Q6MMX; AC1L4PB7; 3',6'-Diethoxyfluorescein; SCHEMBL6404797; XAPFGEPPWZRGFN-UHFFFAOYSA-N; BDBM50328442; AKOS028111348
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) 388.4
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H20O5
IUPAC Name
3',6'-diethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
Canonical SMILES
CCOC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OCC)C5=CC=CC=C5C(=O)O3
InChI
InChI=1S/C24H20O5/c1-3-26-15-9-11-19-21(13-15)28-22-14-16(27-4-2)10-12-20(22)24(19)18-8-6-5-7-17(18)23(25)29-24/h5-14H,3-4H2,1-2H3
InChIKey
XAPFGEPPWZRGFN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
161373
CAS Number
21934-70-3
TTD ID
D08FZC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Albendazole monooxygenase (CYP3A4) TTXV4FI CP3A4_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
Albendazole monooxygenase (CYP3A4) DTT CYP3A4 1.02E-14 -3.12 -2.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Exploration of the amine terminus in a novel series of 1,2,4-triazolo-3-yl-azabicyclo[3.1.0]hexanes as selective dopamine D3 receptor antagonists. J Med Chem. 2010 Oct 14;53(19):7129-39.