Details of the Drug

General Information of Drug (ID: DMAG86C)

Drug Name

WY-28342

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

281.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H23NO
IUPAC Name: (4-methylphenyl)-(3-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)methanol
Canonical SMILES: CC1=CC=C(C=C1)C(C2=NC3=C(CCCCC3)C=C2C)O
InChI: InChI=1S/C19H23NO/c1-13-8-10-15(11-9-13)19(21)18-14(2)12-16-6-4-3-5-7-17(16)20-18/h8-12,19,21H,3-7H2,1-2H3
InChIKey: KLGYQZZTJRHYIN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Modulator	[2]
Prostaglandin G/H synthase (COX)	TTK0943	PGH1_HUMAN ; PGH2_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Rheumatoid arthritis

ICD Disease Classification

FA20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005582)
2	Synthesis and antiinflammatory activity of certain 5,6,7,8-tetrahydroquinolines and related compounds. J Med Chem. 1995 Apr 28;38(9):1473-81.