Details of the Drug

General Information of Drug (ID: DMC5M76)

• Drug Name: 6-amino-4-trifluoromethylquinolin-2(1H)-one
• Synonyms: 6-amino-4-trifluoromethylquinolin-2(1H)-one; 328955-57-3; 6-amino-4-(trifluoromethyl)quinolin-2(1H)-one; 2(1H)-Quinolinone, 6-amino-4-(trifluoromethyl)-; SCHEMBL1770828; CHEMBL385509; SCHEMBL19680530; CTK8B4763; BDBM18526; DTXSID60582115; LMXZMEMPGRLDIG-UHFFFAOYSA-N; ANW-46096; ZINC12349446; AKOS015951346; AK-41783; AC-27434; SC-50493; AJ-61229; AB1009151; AB0024239; ST2406401; AX8208563; W5464; CS-0084832; FT-0688581; 6-Amino-4-trifluoromethyl-2(1H)-quinolinone; 6-Amino-4-(trifluoromethyl)-quinolin-2(1h)-one

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); 228.17
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C10H7F3N2O
  IUPAC Name: 6-amino-4-(trifluoromethyl)-1H-quinolin-2-one
  Canonical SMILES: C1=CC2=C(C=C1N)C(=CC(=O)N2)C(F)(F)F
  InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)7-4-9(16)15-8-2-1-5(14)3-6(7)8/h1-4H,14H2,(H,15,16)
  InChIKey: LMXZMEMPGRLDIG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16090308
  CAS Number: 328955-57-3
  TTD ID: D03WHD

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 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

References

• [1] Discovery of 6-N,N-bis(2,2,2-trifluoroethyl)amino- 4-trifluoromethylquinolin-2(1H)-one as a novel selective androgen receptor modulator. J Med Chem. 2006 Oct 19;49(21):6143-6.