Details of the Drug

General Information of Drug (ID: DMF8B62)

Drug Name

Linetastine

Synonyms

Tmk688; UNII-7U248Z56LA; 110501-66-1; TMK-688; 159776-68-8; 7U248Z56LA; Linetastine [INN]; Tmk 688; Linazolast; CCRIS 6902; Linazolast (JAN); YM-257; AC1O5R98; CHEMBL314338; SCHEMBL1614484; [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate; Carbonic acid, 4-(5-((2-(4-(diphenylmethoxy)-1-piperidinyl)ethyl)amino)-5-oxo-1,3-pentadienyl)-2-methoxyphenyl ethyl ester; D09850; Linazolast; Molecule 26

Indication

Disease Entry	ICD 11	Status	REF
Rhinitis	FA20	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

584.7

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C35H40N2O6
IUPAC Name: [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate
Canonical SMILES: CCOC(=O)OC1=C(C=C(C=C1)/C=C/C=C/C(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC
InChI: InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+
InChIKey: LUOUCHOLMUUZBO-SVSXJNCISA-N

Cross-matching ID

PubChem CID: 6439232
CAS Number: 110501-66-1
TTD ID: D0E8UV

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]
Protein kinase C beta (PRKCB)	TTYPXQF	KPCB_HUMAN	Inhibitor	[3]

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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

Rhinitis

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)

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 800002311)
2	Preview of potential therapeutic applications of leukotriene B4 inhibitors in dermatology. Skin Pharmacol Appl Skin Physiol. 2000 Sep-Oct;13(5):235-45.
3	Potential new medical therapies for diabetic retinopathy: protein kinase C inhibitors. Am J Ophthalmol. 2002 May;133(5):693-8.