Structure

InChI Key MBBCVAKAJPKAKM-UHFFFAOYSA-N
Smile O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChI
InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H37F6N3O2
Molecular Weight 693.73
AlogP 8.38
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 61.44
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 50.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- 1-8 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hyperlipoproteinemia Type II 3 D006938 ClinicalTrials
Hyperlipoproteinemia Type II 3 D006938 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 182431-12-5
ChEBI 72297
ChEMBL CHEMBL354541
DrugBank DB08827
DrugCentral 4721
EPA CompTox DTXSID50171294
FDA SRS 82KUB0583F
Guide to Pharmacology 7439
PubChem 9853053
SureChEMBL SCHEMBL304604
ZINC ZINC000027990463