Details of the Drug

General Information of Drug (ID: DMMCDR7)

Drug Name	Betais-sulfonylamino derivative 1
Synonyms	PMID28627961-Compound-40
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	486.5
	Logarithm of the Partition Coefficient (xlogp)	2.9
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	8
Chemical Identifiers	Formula C22H18N2O7S2 IUPAC Name 4-(1-benzofuran-2-yl)-3-methoxy-N-(2-sulfamoylphenyl)sulfonylbenzamide Canonical SMILES COC1=C(C=CC(=C1)C(=O)NS(=O)(=O)C2=CC=CC=C2S(=O)(=O)N)C3=CC4=CC=CC=C4O3 InChI InChI=1S/C22H18N2O7S2/c1-30-18-13-15(10-11-16(18)19-12-14-6-2-3-7-17(14)31-19)22(25)24-33(28,29)21-9-5-4-8-20(21)32(23,26)27/h2-13H,1H3,(H,24,25)(H2,23,26,27) InChIKey JTTOZXONFHYBAF-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 42596932 TTD ID D07WOT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin E synthase (PTGES)	TTYLQ8V	PTGES_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin E synthase (PTGES)	DTT	PTGES	7.92E-02	-0.05	-0.24

Molecular Expression Atlas (MEA)

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References

1	Microsomal prostaglandin E2 synthase-1 inhibitors: a patent review.Expert Opin Ther Pat. 2017 Sep;27(9):1047-1059.