Details of the Drug

General Information of Drug (ID: DMZQVDI)

Drug Name
T0901317
Synonyms
T0901317; 293754-55-9; T 0901317; TO-901317; TO901317; UNII-A07663A39I; T-0901317; CHEMBL62136; N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide; A07663A39I; N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE; N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide; T-1317
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) 481.3
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C17H12F9NO3S
IUPAC Name
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
InChIKey
SGIWFELWJPNFDH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
447912
ChEBI ID
CHEMBL62136
CAS Number
293754-55-9
UNII
A07663A39I
DrugBank ID
DB07080
TTD ID
D0B5FC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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 (NR1H) TTM1EQF NOUNIPROTAC Binder [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1-acylglycerol-3-phosphate O-acyltransferase PNPLA3 (PNPLA3) OTR4990X PLPL3_HUMAN Gene/Protein Processing [3]
Acetyl-CoA carboxylase 1 (ACACA) OT5CQPZY ACACA_HUMAN Gene/Protein Processing [4]
Alpha-synuclein (SNCA) OTPWC1MR SYUA_HUMAN Gene/Protein Processing [5]
E3 ubiquitin-protein ligase MYLIP (MYLIP) OTL0PFGV MYLIP_HUMAN Gene/Protein Processing [6]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [7]
Microsomal triglyceride transfer protein large subunit (MTTP) OTNUVSDT MTP_HUMAN Gene/Protein Processing [3]
Nuclear receptor subfamily 1 group I member 2 (NR1I2) OTC5U0N5 NR1I2_HUMAN Gene/Protein Processing [8]
Nuclear receptor subfamily 1 group I member 3 (NR1I3) OTS3SGH7 NR1I3_HUMAN Gene/Protein Processing [9]
Nuclear receptor-interacting protein 1 (NRIP1) OTIZOJQV NRIP1_HUMAN Gene/Protein Processing [10]
Phospholipid-transporting ATPase ABCA1 (ABCA1) OT94G6BQ ABCA1_HUMAN Gene/Protein Processing [11]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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: 2755).
2 The LXR ligand T0901317 induces severe lipogenesis in the db/db diabetic mouse. J Lipid Res. 2003 Nov;44(11):2039-48.
3 Isosilybin regulates lipogenesis and fatty acid oxidation via the AMPK/SREBP-1c/PPAR pathway. Chem Biol Interact. 2022 Dec 1;368:110250. doi: 10.1016/j.cbi.2022.110250. Epub 2022 Nov 5.
4 Editor's Highlight: Mechanistic Toxicity Tests Based on an Adverse Outcome Pathway Network for Hepatic Steatosis. Toxicol Sci. 2017 Sep 1;159(1):159-169. doi: 10.1093/toxsci/kfx121.
5 Regulation of alpha-synuclein expression by liver X receptor ligands in vitro. Neuroreport. 2008 Nov 19;19(17):1685-9. doi: 10.1097/WNR.0b013e32831578b2.
6 The liver X receptors and sterol regulatory element binding proteins alter progesterone secretion and are regulated by human chorionic gonadotropin in human luteinized granulosa cells. Mol Cell Endocrinol. 2018 Sep 15;473:124-135. doi: 10.1016/j.mce.2018.01.011. Epub 2018 Jan 31.
7 LXR-activating oxysterols induce the expression of inflammatory markers in endothelial cells through LXR-independent mechanisms. Atherosclerosis. 2009 Nov;207(1):38-44.
8 Selective phthalate activation of naturally occurring human constitutive androstane receptor splice variants and the pregnane X receptor. Toxicol Sci. 2011 Apr;120(2):381-91.
9 TO901317, a potent LXR agonist, is an inverse agonist of CAR. J Toxicol Sci. 2013;38(3):309-15. doi: 10.2131/jts.38.309.
10 Combinations of LXR and RXR agonists induce triglyceride accumulation in human HepaRG cells in a synergistic manner. Arch Toxicol. 2020 Apr;94(4):1303-1320. doi: 10.1007/s00204-020-02685-7. Epub 2020 Mar 2.
11 Adipocytic differentiation and liver x receptor pathways regulate the accumulation of triacylglycerols in human vascular smooth muscle cells. J Biol Chem. 2005 Feb 4;280(5):3911-9. doi: 10.1074/jbc.M410075200. Epub 2004 Nov 16.