Details of the Drug

General Information of Drug (ID: DMEBQLK)

Drug Name
MR-20492
Synonyms
MR-20492; CHEMBL9165; SCHEMBL6064449; BDBM50070097; 6-(4-Chloro-phenyl)-7-[1-pyridin-4-yl-meth-(Z)-ylidene]-6,7-dihydro-5H-indolizin-8-one; 6-(4-Chlorophenyl)-7-(4-pyridylmethylene)-5,6-dihydroindolizine-8(7H)-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) 334.8
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H15ClN2O
IUPAC Name
(7Z)-6-(4-chlorophenyl)-7-(pyridin-4-ylmethylidene)-5,6-dihydroindolizin-8-one
Canonical SMILES
C1C(/C(=C/C2=CC=NC=C2)/C(=O)C3=CC=CN31)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H15ClN2O/c21-16-5-3-15(4-6-16)18-13-23-11-1-2-19(23)20(24)17(18)12-14-7-9-22-10-8-14/h1-12,18H,13H2/b17-12-
InChIKey
OMGJLQMHGRFTAP-ATVHPVEESA-N
Cross-matching ID
PubChem CID
9819080
ChEBI ID
CHEMBL9165
TTD ID
D0DO1T
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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 Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.