ID: ALA3092448

Max Phase: Preclinical

Molecular Formula: C19H16F3NO

Molecular Weight: 331.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1c(CCc2ccccc2)n2c3c(cccc13)OCC2

Standard InChI:  InChI=1S/C19H16F3NO/c20-19(21,22)17-14-7-4-8-16-18(14)23(11-12-24-16)15(17)10-9-13-5-2-1-3-6-13/h1-8H,9-12H2

Standard InChI Key:  FZBIFJDVJQDOQI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 331.34

Molecular Weight (Monoisotopic): 331.1184

AlogP: 4.84

#Rotatable Bonds: 3

Polar Surface Area: 14.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -0.44

References

1. Abdel-Magid AF..  (2013)  Endothelial lipase inhibitors for the treatment of atherosclerosis and cardiovascular disorders.,  4  (11): [PMID:24900598] [10.1021/ml400361q]

2.  (2015)  Tricyclic indole derivatives useful endothelial lipase inhibitors, 

3. Grande F, Occhiuzzi MA, Ioele G, Ragno G, Garofalo A..  (2018)  Benzopyrroloxazines containing a bridgehead nitrogen atom as promising scaffolds for the achievement of biologically active agents.,  151  [PMID:29609119] [10.1016/j.ejmech.2018.03.061]

Source

Source(2):

• Scientific Literature
• BindingDB Database