Details of the Drug

General Information of Drug (ID: DM4WS3R)

Drug Name

GSK-9772

Synonyms

GSK-9772; CHEMBL493241; 928035-84-1; GSK9772; 4-[[Butyl[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]amino]methyl]-2,6-dichlorophenol; 4-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}amino)methyl]-2,6-dichlorophenol; SCHEMBL4629551; GTPL8693; GSK 9772; BDBM50252940; ZINC34946707; KB-71932

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): 1

Molecular Weight (mw)

490.3

Logarithm of the Partition Coefficient (xlogp)

6.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C20H19Cl2F6NO2
IUPAC Name: 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-2,6-dichlorophenol
Canonical SMILES: CCCCN(CC1=CC(=C(C(=C1)Cl)O)Cl)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
InChI: InChI=1S/C20H19Cl2F6NO2/c1-2-3-8-29(11-12-9-15(21)17(30)16(22)10-12)14-6-4-13(5-7-14)18(31,19(23,24)25)20(26,27)28/h4-7,9-10,30-31H,2-3,8,11H2,1H3
InChIKey: TYYLMKBOWXDDCT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16049480
ChEBI ID: CHEMBL493241
TTD ID: D00DLU

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxysterols receptor LXR-alpha (NR1H3)	TTECBXN	NR1H3_HUMAN	Inhibitor	[2]
Oxysterols receptor LXR-beta (NR1H2)	TTXA6PH	NR1H2_HUMAN	Inhibitor	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	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. (Ligand id: 8693).
2	Structure-guided design of N-phenyl tertiary amines as transrepression-selective liver X receptor modulators with anti-inflammatory activity. J Med Chem. 2008 Sep 25;51(18):5758-65.