Details of the Drug

General Information of Drug (ID: DM28DEU)

Drug Name
4-Imidazol-1-ylmethyl-1-nitrothioxanthen-9-one
Synonyms CHEMBL1083665; 4-Imidazol-1-ylmethyl-1-nitrothioxanthen-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) 337.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H11N3O3S
IUPAC Name
4-(imidazol-1-ylmethyl)-1-nitrothioxanthen-9-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3S2)CN4C=CN=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H11N3O3S/c21-16-12-3-1-2-4-14(12)24-17-11(9-19-8-7-18-10-19)5-6-13(15(16)17)20(22)23/h1-8,10H,9H2
InChIKey
OCFFNJCKSSDREB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46867540
ChEBI ID
CHEMBL1083665
TTD ID
D0W9ZC
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 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.