Details of the Drug

General Information of Drug (ID: DM2WIGO)

Drug Name

SR9238

Synonyms

SR9238; SR 9238; 1416153-62-2; GTPL8692; SCHEMBL15773678; MolPort-042-624-584; AKOS027470306; ZINC145690538; HY-101442; CS-0021352; ethyl 5-[[[4-(3-methylsulfonylphenyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]furan-2-carboxylate; Ethyl 5-[[[[3'-(Methylsulfonyl)[1,1'-biphenyl]-4-yl]methyl][(2,4,6-trimethylphenyl)sulfonyl]amino]methyl]-2-furancarboxylate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

595.7

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C31H33NO7S2
IUPAC Name: ethyl 5-[[[4-(3-methylsulfonylphenyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]furan-2-carboxylate
Canonical SMILES: CCOC(=O)C1=CC=C(O1)CN(CC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)S(=O)(=O)C4=C(C=C(C=C4C)C)C
InChI: InChI=1S/C31H33NO7S2/c1-6-38-31(33)29-15-14-27(39-29)20-32(41(36,37)30-22(3)16-21(2)17-23(30)4)19-24-10-12-25(13-11-24)26-8-7-9-28(18-26)40(5,34)35/h7-18H,6,19-20H2,1-5H3
InChIKey: HDZWHJYZJWLTAG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 71478195
ChEBI ID: CHEMBL4284414
TTD ID: D0A1WR

Drug-Molecule Activity Atlas (DMA)^NEW

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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-alpha (NR1H3)	TTECBXN	NR1H3_HUMAN	Antagonist	[2]
Oxysterols receptor LXR-beta (NR1H2)	TTXA6PH	NR1H2_HUMAN	Antagonist	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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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: 8692).
2	A liver-selective LXR inverse agonist that suppresses hepatic steatosis. ACS Chem Biol. 2013 Mar 15;8(3):559-67.