General Information of Drug (ID: DMTCG8M)

Drug Name
MR-20496
Synonyms CHEMBL9179; MR-20496; BDBM50070095
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) 297.3
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H15NO
IUPAC Name
(2Z)-3-phenyl-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
Canonical SMILES
C1=CC=C(C=C1)C\\2C3=CC=CC=C3C(=O)/C2=C\\C4=CC=NC=C4
InChI
InChI=1S/C21H15NO/c23-21-18-9-5-4-8-17(18)20(16-6-2-1-3-7-16)19(21)14-15-10-12-22-13-11-15/h1-14,20H/b19-14-
InChIKey
ALLOQIRZHVQYIA-RGEXLXHISA-N
Cross-matching ID
PubChem CID
44265823
TTD ID
D0R4WW

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 Design and synthesis of a new type of non steroidal human aromatase inhibitors. Bioorg Med Chem Lett. 1998 May 5;8(9):1041-4.