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]
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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
CAS Number: 733734-61-7
TTD ID: D07JDU

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.