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]
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
ChEBI ID
CHEMBL314337
CAS Number
136668-50-3
TTD ID
D06VWH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.