Details of the Drug

General Information of Drug (ID: DMKRSZY)

Drug Name

LGD-2226

Synonyms

LGD-2226; UNII-RI376RM5MT; LGD2226; RI376RM5MT; CHEMBL436784; 328947-93-9; 6-[bis(2,2,2-Trifluoroethyl)amino]-4-(Trifluoromethyl)quinolin-2(1h)-One; 2hvc; SCHEMBL1771552; BDBM18524; DTXSID10186546; ZINC14968232; 6-(Bis-(2,2,2-trifluoroethyl)amino)-4-trifluoromethyl-1H-quinolin-2-one; DB08089; 4-(Trifluoromethyl)-6-[bis(2,2,2-trifluoroethyl)amino]quinoline-2(1H)-one; 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one; 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

392.22

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C14H9F9N2O
IUPAC Name: 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
Canonical SMILES: C1=CC2=C(C=C1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F
InChI: InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
InChIKey: ULBPQWIGZUGPHU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11560224
CAS Number: 328947-93-9
DrugBank ID: DB08089
TTD ID: D0M0RS

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Novel selective androgen receptor modulators: SAR studies on 6-bisalkylamino-2-quinolinones. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1527-31.