ID: ALA3911898

Max Phase: Preclinical

Molecular Formula: C20H18F3NO

Molecular Weight: 345.36

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  FC(F)(F)c1c(CCCc2ccccc2)n2c3c(cccc13)OCC2

Standard InChI:  InChI=1S/C20H18F3NO/c21-20(22,23)18-15-9-5-11-17-19(15)24(12-13-25-17)16(18)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11H,4,8,10,12-13H2

Standard InChI Key:  VPLAFDBAMQZJCW-UHFFFAOYSA-N

Associated Targets(Human)

Endothelial lipase 1021 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Endothelial lipase 55 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 345.36Molecular Weight (Monoisotopic): 345.1340AlogP: 5.23#Rotatable Bonds: 4
Polar Surface Area: 14.16Molecular Species: NEUTRALHBA: 2HBD: 0
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.59CX LogD: 5.59
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.63Np Likeness Score: -0.40

References

1.  (2015)  Tricyclic indole derivatives useful endothelial lipase inhibitors, 

Source

Source(1):