DARAPLADIB

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Synonyms
Status
Molecule Category Free-form
UNII UI1U1MYH09
EPA CompTox DTXSID70189073

Structure

InChI Key WDPFJWLDPVQCAJ-UHFFFAOYSA-N
Smiles CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChI
InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H38F4N4O2S
Molecular Weight 666.79
AlogP 7.22
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 58.44
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 47.0

Pharmacology

Mechanism of Action Action Reference
LDL-associated phospholipase A2 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 0.035-35 49.7 0.11 59-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.035-63 49.7 - 59-100
Mus musculus
- - - - 96-99
Oryctolagus cuniculus
- - - - 79-99
Rattus norvegicus
- - - - 84-98

Target Conservation

Protein: LDL-associated phospholipase A2
Description: Platelet-activating factor acetylhydrolase
Organism : Homo sapiens
Q13093 ENSG00000146070

Cross References

Resources Reference
ChEMBL CHEMBL204021
DrugBank DB06311
FDA SRS UI1U1MYH09
Guide to Pharmacology 6696
PDB 5HV
PharmGKB PA165884699
PubChem 9939609
SureChEMBL SCHEMBL2742709
ZINC ZINC000003842798
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