Details of the Drug

General Information of Drug (ID: DMCH3ZK)

Drug Name

L-689,037

Synonyms

L-689037; CHEMBL314337; 136668-50-3; 1-((4-Chlorophenyl)methyl)-3-(3,3-dimethyl-1-oxobutyl)-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-1H-indole-2-propanoic acid; L 689037; L-689,037; ACMC-20mw95; L 689,037; SCHEMBL2108178; CTK0H7100; BDBM50229761; 1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-(3,3-dimethyl-1-oxobutyl)-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

597.1

Logarithm of the Partition Coefficient (xlogp)

8.1

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C36H37ClN2O4
IUPAC Name: 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
Canonical SMILES: CC(C)(C)CC(=O)C1=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
InChI: InChI=1S/C36H37ClN2O4/c1-35(2,3)20-32(40)33-28-18-27(43-22-26-15-12-24-8-6-7-9-29(24)38-26)16-17-30(28)39(21-23-10-13-25(37)14-11-23)31(33)19-36(4,5)34(41)42/h6-18H,19-22H2,1-5H3,(H,41,42)
InChIKey: IUHIISLXVJPCRU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11758240
CAS Number: 136668-50-3
TTD ID: D06VWH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase activating protein (FLAP)	TTDMBF5	AL5AP_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase activating protein (FLAP)	DTT	ALOX5AP	9.89E-01	-0.06	-0.05

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	5-Lipoxygenase-activating protein is the target of a novel hybrid of two classes of leukotriene biosynthesis inhibitors. Mol Pharmacol. 1992 Feb;41(2):267-72.