Details of the Drug

General Information of Drug (ID: DM96IUW)

Drug Name
SR3335
Synonyms
293753-05-6; SR-3335; N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiophene-2-sulfonamide; 2-Thiophenesulfonamide, N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-; N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-thiophenesulfonamide; N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-2-thiophenesulfonamide; N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)thiophene-2-sulfonamide; MLS003126319; C13H9F6NO3S2; CHEMBL3218916; SCHEMBL12334063; CHEBI:92371; DTXSID70368245; HMS3740K07; ML176; BCP13177; ZINC3243391; 4064AH; CS-1044; NCGC00378899-02; NCGC00378899-03; AC-32811; AK547718; AS-74314; HY-14413; SMR001835204; W-5295; SR-06000113335-2; Q27164113; ML-176;SR 3335;SR-3335;ML176;ML 176; SR-3335;SR 3335; ML 176; ML-176; ML176; N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}thiophene-2-sulfonamide
Indication
Disease Entry ICD 11 Status REF
Type-2 diabetes 5A11 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 405.3
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C13H9F6NO3S2
IUPAC Name
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiophene-2-sulfonamide
Canonical SMILES
C1=CSC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H9F6NO3S2/c14-12(15,16)11(21,13(17,18)19)8-3-5-9(6-4-8)20-25(22,23)10-2-1-7-24-10/h1-7,20-21H
InChIKey
LZWUNZRMANFRAO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2360837
ChEBI ID
CHEMBL92371
CAS Number
293753-05-6
TTD ID
DZ28EB
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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nuclear receptor ROR-alpha (RORA) TT1TYN7 RORA_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Circadian rhythm as a therapeutic target. Nat Rev Drug Discov. 2021 Apr;20(4):287-307.
2 Identification of SR3335 (ML-176): a synthetic RORalpha selective inverse agonist. ACS Chem Biol. 2011 Mar 18;6(3):218-22.