Synonyms
Status
Molecule Category Free-form
UNII VK9OS8R205

Structure

InChI Key PKKNCEXEVUFFFI-UHFFFAOYSA-N
Smiles CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1
InChI
InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H39N3O
Molecular Weight 421.63
AlogP 6.63
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 44.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Acyl coenzyme A:cholesterol acyltransferase 1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 37-52 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 37-52 - - -

Target Conservation

Protein: Acyl coenzyme A:cholesterol acyltransferase 1

Description: Sterol O-acyltransferase 1

Organism : Homo sapiens

P35610 ENSG00000057252

Cross References

Resources Reference
ChEMBL CHEMBL46423
DrugBank DB16254
FDA SRS VK9OS8R205
PDB ROV
PubChem 131679
SureChEMBL SCHEMBL1119314