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
TTD ID
D0W9ZC

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.