ANACETRAPIB

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Synonyms
Status
Molecule Category Free-form
UNII P7T269PR6S
EPA CompTox DTXSID90236452

Structure

InChI Key MZZLGJHLQGUVPN-HAWMADMCSA-N
Smiles COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChI
InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H25F10NO3
Molecular Weight 637.51
AlogP 9.76
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 38.77
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 44.0

Pharmacology

Mechanism of Action Action Reference
Cholesteryl ester transfer protein inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 17-60 - - 84.1-94
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 17-60 - - 40-94
Mus musculus
- - - - 80

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL1800807
DrugBank DB06630
FDA SRS P7T269PR6S
Guide to Pharmacology 8400
PubChem 11556427
SureChEMBL SCHEMBL531448
ZINC ZINC000068087592
CONTENTS