Details of the Drug

General Information of Drug (ID: DMEGMA2)

Drug Name

ETH615

Synonyms

Eth 615; Eth-615; 133430-69-0; CHEMBL310584; AC1L2ZIP; SCHEMBL7749388; DTXSID50158106; BDBM50006807; 4-({(3-Fluoro-benzyl)-[4-(quinolin-2-ylmethoxy)-phenyl]-amino}-methyl)-benzoic acid; Benzoic acid, 4-((((3-fluorophenyl)methyl)(4-(2-quinolinylmethoxy)phenyl)amino)methyl)-; 4-[[N-[(3-fluorophenyl)methyl]-4-(quinolin-2-ylmethoxy)anilino]methyl]benzoic acid

Indication

Disease Entry	ICD 11	Status	REF
Dermatitis	EA80-EA89	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

492.5

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C31H25FN2O3
IUPAC Name: 4-[[N-[(3-fluorophenyl)methyl]-4-(quinolin-2-ylmethoxy)anilino]methyl]benzoic acid
Canonical SMILES: C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)N(CC4=CC=C(C=C4)C(=O)O)CC5=CC(=CC=C5)F
InChI: InChI=1S/C31H25FN2O3/c32-26-6-3-4-23(18-26)20-34(19-22-8-10-25(11-9-22)31(35)36)28-14-16-29(17-15-28)37-21-27-13-12-24-5-1-2-7-30(24)33-27/h1-18H,19-21H2,(H,35,36)
InChIKey: KRCUWCAUDKTMPB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 131627
CAS Number: 133430-69-0
TTD ID: D0H7GH

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	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

Dermatitis

ICD Disease Classification

EA80-EA89

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)

MEA Detail

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 800006733)
2	Preview of potential therapeutic applications of leukotriene B4 inhibitors in dermatology. Skin Pharmacol Appl Skin Physiol. 2000 Sep-Oct;13(5):235-45.