Details of the Drug

General Information of Drug (ID: DMQGX2Z)

Drug Name
5-[5-Fluoro-indan-(1Z)-ylidenemethyl]-pyrimidine
Synonyms (5-pyrimidylmethylene)indane 28b; SCHEMBL4225541; AC1O706V; CHEMBL364956; BDBM8634; 5-[(Z)-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]pyrimidine
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) 226.25
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H11FN2
IUPAC Name
5-[(Z)-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]pyrimidine
Canonical SMILES
C1C/C(=C/C2=CN=CN=C2)/C3=C1C=C(C=C3)F
InChI
InChI=1S/C14H11FN2/c15-13-3-4-14-11(1-2-12(14)6-13)5-10-7-16-9-17-8-10/h3-9H,1-2H2/b11-5-
InChIKey
LEJPKWXGQFBXRX-WZUFQYTHSA-N
Cross-matching ID
PubChem CID
6539808
ChEBI ID
CHEMBL364956
TTD ID
D04REX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.