Details of the Drug

General Information of Drug (ID: DMMHYQ4)

Drug Name
LG-121071
Synonyms LGD-121071
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) 296.29
Topological Polar Surface Area (xlogp) 3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H15F3N2O
IUPAC Name
6-ethyl-4-(trifluoromethyl)-6,7,8,9-tetrahydro-1H-pyrido[3,2-g]quinolin-2-one
Canonical SMILES
CCC1CCNC2=C1C=C3C(=CC(=O)NC3=C2)C(F)(F)F
InChI
InChI=1S/C15H15F3N2O/c1-2-8-3-4-19-12-7-13-10(5-9(8)12)11(15(16,17)18)6-14(21)20-13/h5-8,19H,2-4H2,1H3,(H,20,21)
InChIKey
SZPPQFARTYXRKU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9839132
TTD ID
D06JPP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor messenger RNA (AR mRNA) TTKPW01 ANDR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Androgen receptor messenger RNA (AR mRNA) DTT AR 4.81E-01 -0.23 -0.29
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel series of potent, nonsteroidal, selective androgen receptor modulators based on 7H-[1,4]oxazino[3,2-g]quinolin-7-ones. J Med Chem. 2007 May 17;50(10):2486-96.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 628).
3 Synthesis and biological activity of a novel, highly potent progesterone receptor antagonist. J Med Chem. 2000 Dec 28;43(26):5010-6.
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Clinical pipeline report, company report or official report of ISIS Pharmaceuticals.
6 2011 Pipeline of Santaris Pharma.
7 Effect of essential oils, such as raspberry ketone and its derivatives, on antiandrogenic activity based on in vitro reporter gene assay. Bioorg Med Chem Lett. 2010 Apr 1;20(7):2111-4.
8 Rational design and synthesis of 4-((1R,2R)-2-hydroxycyclohexyl)-2(trifluoromethyl)benzonitrile (PF-998425), a novel, nonsteroidal androgen recepto... J Med Chem. 2008 Nov 13;51(21):7010-4.
9 Effect of flavonoids on androgen and glucocorticoid receptors based on in vitro reporter gene assay. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4706-10.