General Information of Drug (ID: DM2HKCM)

Drug Name
2-p-tolyl-4H-chromene-4-thione
Synonyms CHEMBL582494; 2-p-tolyl-4H-chromene-4-thione; 4'-methylthioflavone; BDBM50310183
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) 252.3
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H12OS
IUPAC Name
2-(4-methylphenyl)chromene-4-thione
Canonical SMILES
CC1=CC=C(C=C1)C2=CC(=S)C3=CC=CC=C3O2
InChI
InChI=1S/C16H12OS/c1-11-6-8-12(9-7-11)15-10-16(18)13-4-2-3-5-14(13)17-15/h2-10H,1H3
InChIKey
PUUXSOGZGHKVIT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15352647
TTD ID
D01VPZ

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.