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
CHEBI:92371
CAS Number
293753-05-6
TTD ID
DZ28EB

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.