Details of the Drug

General Information of Drug (ID: DMWSFIR)

Drug Name
3-[5-Fluoro-indan-(1E)-ylidenemethyl]-pyridine
Synonyms (3-Pyridylmethylene)indane 5a; SCHEMBL4220971; AC1O704D; CHEMBL193997; BDBM8586; SCHEMBL4220959; ZINC13610768; 3-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]pyridine
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) 225.26
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H12FN
IUPAC Name
3-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]pyridine
Canonical SMILES
C1C/C(=C\\C2=CN=CC=C2)/C3=C1C=C(C=C3)F
InChI
InChI=1S/C15H12FN/c16-14-5-6-15-12(3-4-13(15)9-14)8-11-2-1-7-17-10-11/h1-2,5-10H,3-4H2/b12-8+
InChIKey
WLUDJBASYYHRDC-XYOKQWHBSA-N
Cross-matching ID
PubChem CID
6539763
TTD ID
D0V8CR

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]
Steroid 11-beta-hydroxylase (CYP11B1) TTIQUX7 C11B1_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
Steroid 11-beta-hydroxylase (CYP11B1) DTT CYP11B1 4.31E-04 -0.03 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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.