Details of the Drug

General Information of Drug (ID: DMC5Z2I)

Drug Name
(S)(+)-2-(4-fluorophenyl)-7-methoxychroman-4-one
Synonyms CHEMBL598096; (S)(+)-2-(4-fluorophenyl)-7-methoxychroman-4-one
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) 272.27
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H13FO3
IUPAC Name
(2S)-2-(4-fluorophenyl)-7-methoxy-2,3-dihydrochromen-4-one
Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C[C@H](O2)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H13FO3/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-8,15H,9H2,1H3/t15-/m0/s1
InChIKey
LIINIWOYEGBFDA-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
46232145
TTD ID
D01KZF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A new series of flavones, thioflavones, and flavanones as selective monoamine oxidase-B inhibitors. Bioorg Med Chem. 2010 Feb;18(3):1273-9.