ID: ALA3093405

Max Phase: Preclinical

Molecular Formula: C12H12F3NO2

Molecular Weight: 259.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(C(F)(F)F)ccc1NCC1CC1

Standard InChI:  InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-4-10(9(5-8)11(17)18)16-6-7-1-2-7/h3-5,7,16H,1-2,6H2,(H,17,18)

Standard InChI Key:  GGTFFEIEMYKYNU-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: 259.23

Molecular Weight (Monoisotopic): 259.0820

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.03

CX Basic pKa: 4.84

CX LogP: 3.41

CX LogD: 0.59

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -1.02

References

1. Sun S, Dean R, Jia Q, Zenova A, Zhong J, Grayson C, Xie C, Lindgren A, Samra P, Sojo L, van Heek M, Lin L, Percival D, Fu JM, Winther MD, Zhang Z..  (2013)  Discovery of XEN445: a potent and selective endothelial lipase inhibitor raises plasma HDL-cholesterol concentration in mice.,  21  (24): [PMID:24211162] [10.1016/j.bmc.2013.10.023]

Source

Source(1):

• Scientific Literature