Details of the Drug

General Information of Drug (ID: DMM2WG7)

Drug Name
MR-16089
Synonyms MR-16089; CHEMBL1095413; BDBM50318402
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) 370.3
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H13F3N2O2
IUPAC Name
(2Z)-2-(pyridin-3-ylmethylidene)-3-[4-(trifluoromethoxy)phenyl]-3H-pyrrolizin-1-one
Canonical SMILES
C1=CC(=CN=C1)/C=C\\2/C(N3C=CC=C3C2=O)C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C20H13F3N2O2/c21-20(22,23)27-15-7-5-14(6-8-15)18-16(11-13-3-1-9-24-12-13)19(26)17-4-2-10-25(17)18/h1-12,18H/b16-11-
InChIKey
NUADOLYUKJMRKY-WJDWOHSUSA-N
Cross-matching ID
PubChem CID
46887422
ChEBI ID
CHEMBL1095413
TTD ID
D08IIW
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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.