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
• #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
  TTD ID: D08IIW

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]

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.