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]
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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
TTD ID: D0DO1T

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.