Details of the Drug

General Information of Drug (ID: DM1043B)

Drug Name
4-(2-(1H-imidazol-1-yl)ethoxy)-2H-chromen-2-one
Synonyms CHEMBL225178; 2H-1-Benzopyran-2-one, 4-[2-(1H-imidazol-1-yl)ethoxy]-; 828265-57-2; Coumarin deriv. 22; BDBM9473; CTK3D6006; DTXSID60462004
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) 256.26
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H12N2O3
IUPAC Name
4-(2-imidazol-1-ylethoxy)chromen-2-one
Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=O)O2)OCCN3C=CN=C3
InChI
InChI=1S/C14H12N2O3/c17-14-9-13(11-3-1-2-4-12(11)19-14)18-8-7-16-6-5-15-10-16/h1-6,9-10H,7-8H2
InChIKey
MXJNKMWQNZHBOE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11311402
CAS Number
828265-57-2
TTD ID
D0U6NJ

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.