Details of the Drug

General Information of Drug (ID: DMVXTZG)

Drug Name

MK-591

Synonyms

Quiflapon; Quiflapon [INN]; L 686708; MK 0591; MK 591; L-686708; MK-0591; L-686,708; 3-(1-(4-chlorobenzyl-3-(t-butylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl))-2,2-dimethyl propanoic acid; 3-(tert-Butylthio)-1-(p-chlorobenzyl)-alpha,alpha-dimethyl-5-(2-quinolylmethoxy)indole-2-propionic acid; 3-(tert-butylthio)-1-(p-chlorobenzyl)-a,a-dimethyl-5-(2-quinolylmethoxy)indole-2-propionic acid; 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

609.2

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C34H34ClN2NaO3S
IUPAC Name: sodium;3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
Canonical SMILES: CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)[O-].[Na+]
InChI: InChI=1S/C34H35ClN2O3S.Na/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39;/h6-18H,19-21H2,1-5H3,(H,38,39);/q;+1/p-1
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 23672584
CAS Number: 147030-01-1
TTD ID: D0M0QX

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

Asthma

ICD Disease Classification

CA23

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 800001712)
2	Antileukotriene therapy for asthma. Am J Health Syst Pharm. 1996 Dec 1;53(23):2821-30; quiz 2877-8.