Details of the Drug

General Information of Drug (ID: DMVUSMP)

Drug Name
4-Imidazol-1-ylmethylthioxanthen-9-one
Synonyms CHEMBL1083353; 4-Imidazol-1-ylmethylthioxanthen-9-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) 292.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H12N2OS
IUPAC Name
4-(imidazol-1-ylmethyl)thioxanthen-9-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=CC=CC(=C3S2)CN4C=CN=C4
InChI
InChI=1S/C17H12N2OS/c20-16-13-5-1-2-7-15(13)21-17-12(4-3-6-14(16)17)10-19-9-8-18-11-19/h1-9,11H,10H2
InChIKey
QHPHZBRQVQYOFQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46867543
TTD ID
D0I2UE

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 Novel highly potent and selective nonsteroidal aromatase inhibitors: synthesis, biological evaluation and structure-activity relationships investigation. J Med Chem. 2010 Jul 22;53(14):5347-51.