Details of the Drug

General Information of Drug (ID: DM9ZYNJ)

Drug Name
SB-706375
Synonyms
733734-61-7; SB 706375; SB-706375; CHEMBL522770; Benzenesulfonamide,2-bromo-4,5-dimethoxy-N-[3-[[(3R)-1-methyl-3-pyrrolidinyl]oxy]-4-(trifluoromethyl)phenyl]-; SCHEMBL5835165; GTPL2165; MolPort-035-765-788; ZINC1553794; BDBM50249878; AKOS024458280; NCGC00379177-01; SB706375; KB-75256; B5677; 2-Bromo-4,5-dimethoxy-N-[3-[[(3R)-1-methyl-3-pyrrolidinyl]oxy]-4-(trifluoromethyl)phenyl]benzenesulfonamide; 2-bromo-4,5-dimethoxy-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
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) 539.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C20H22BrF3N2O5S
IUPAC Name
2-bromo-4,5-dimethoxy-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
Canonical SMILES
CN1CC[C@H](C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)C(F)(F)F
InChI
InChI=1S/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/m1/s1
InChIKey
BPOWQJYAMDEAFF-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
21023902
ChEBI ID
CHEMBL522770
CAS Number
733734-61-7
TTD ID
D07JDU
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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
Urotensin II receptor (UTS2R) TTW5UDX UR2R_HUMAN Inhibitor [2]
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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
Urotensin II receptor (UTS2R) DTT UTS2R 2.85E-02 -0.25 -0.57
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 2165).
2 Urotensin-II receptor modulators as potential drugs. J Med Chem. 2010 Apr 8;53(7):2695-708.