DALCETRAPIB

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Synonyms
Status
Molecule Category Free-form
UNII 3D050LIQ3H

Structure

InChI Key YZQLWPMZQVHJED-UHFFFAOYSA-N
Smiles CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
InChI
InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H35NO2S
Molecular Weight 389.61
AlogP 6.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 46.17
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Cholesteryl ester transfer protein inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- - - - 35-95

Target Conservation

Protein: Cholesteryl ester transfer protein
Description: Cholesteryl ester transfer protein
Organism : Homo sapiens
P11597 ENSG00000087237

Cross References

Resources Reference
ChEBI 95001
ChEMBL CHEMBL313006
DrugBank DB12181
FDA SRS 3D050LIQ3H
PharmGKB PA166131581
PubChem 6918540
SureChEMBL SCHEMBL528622
ZINC ZINC000003976476
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