Details of the Drug

General Information of Drug (ID: DMDHV0N)

Drug Name
4-((1H-imidazol-1-yl)methyl)-2H-chromen-2-one
Synonyms CHEMBL427247; 2H-1-Benzopyran-2-one, 4-(1H-imidazol-1-ylmethyl)-; 828265-54-9; Coumarin deriv. 19; BDBM9470; CTK3D6009; DTXSID40460922; ZINC13586713
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) 226.23
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H10N2O2
IUPAC Name
4-(imidazol-1-ylmethyl)chromen-2-one
Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=O)O2)CN3C=CN=C3
InChI
InChI=1S/C13H10N2O2/c16-13-7-10(8-15-6-5-14-9-15)11-3-1-2-4-12(11)17-13/h1-7,9H,8H2
InChIKey
SOWQJCOJWDYZNR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11276192
ChEBI ID
CHEMBL427247
CAS Number
828265-54-9
TTD ID
D0M5EW
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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.