Details of the Drug

General Information of Drug (ID: DM5FA74)

Drug Name
5-[5-Methoxy-indan-(1E)-ylidenemethyl]-thiazole
Synonyms (5-Thiazolemethylene)indane 27a; BDBM8632; CHEMBL192155; AC1O706R; 5-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)methyl]-1,3-thiazole
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) 243.33
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H13NOS
IUPAC Name
5-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)methyl]-1,3-thiazole
Canonical SMILES
COC1=CC2=C(C=C1)/C(=C/C3=CN=CS3)/CC2
InChI
InChI=1S/C14H13NOS/c1-16-12-4-5-14-10(6-12)2-3-11(14)7-13-8-15-9-17-13/h4-9H,2-3H2,1H3/b11-7+
InChIKey
YBVSJXCRZPLUNH-YRNVUSSQSA-N
Cross-matching ID
PubChem CID
6539806
TTD ID
D0C8EO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and evaluation of (pyridylmethylene)tetrahydronaphthalenes/-indanes and structurally modified derivatives: potent and selective inhibitor... J Med Chem. 2005 Mar 10;48(5):1563-75.