Details of the Drug

General Information of Drug (ID: DMR3IP5)

Drug Name
NSC-368280
Synonyms
NSC-368280; CHEMBL513615; NSC368280; AC1Q4NLW; AC1L7R1U; BDBM50254017; 6-[(4-fluorophenyl)-imidazol-1-ylmethyl]-1,3-benzodioxol-5-ol; 6-((4-fluorophenyl)(1H-imidazol-1-yl)methyl)benzo[d][1,3]dioxol-5-ol; 6-((4-fluorophenyl)(1H-imidazol-1-yl)methyl) benzo[d][1,3]dioxol-5-ol; 1,3-benzodioxol-5-ol, 6-[(4-fluorophenyl)-1H-imidazol-1-ylmethyl]-
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) 312.29
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H13FN2O3
IUPAC Name
6-[(4-fluorophenyl)-imidazol-1-ylmethyl]-1,3-benzodioxol-5-ol
Canonical SMILES
C1OC2=C(O1)C=C(C(=C2)C(C3=CC=C(C=C3)F)N4C=CN=C4)O
InChI
InChI=1S/C17H13FN2O3/c18-12-3-1-11(2-4-12)17(20-6-5-19-9-20)13-7-15-16(8-14(13)21)23-10-22-15/h1-9,17,21H,10H2
InChIKey
WOTHQAYNAPHLDM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
339914
ChEBI ID
CHEMBL513615
TTD ID
D02QSH
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 Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.