2-(4-(4-Fluorophenoxy)piperidin-1-yl)-5-(trifluoromethyl)benzoic acid

ID: ALA3093300

Chembl Id: CHEMBL3093300

PubChem CID: 72735958

Max Phase: Preclinical

Molecular Formula: C19H17F4NO3

Molecular Weight: 383.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(C(F)(F)F)ccc1N1CCC(Oc2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C19H17F4NO3/c20-13-2-4-14(5-3-13)27-15-7-9-24(10-8-15)17-6-1-12(19(21,22)23)11-16(17)18(25)26/h1-6,11,15H,7-10H2,(H,25,26)

Standard InChI Key:  JSMRXCGAVGVEDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3093300

   2-[4-(4-Fluorophenoxy)piperidin-1-yl]-5-(trifluoromethyl)benzoic acid

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

Calculated Properties

Molecular Weight: 383.34

Molecular Weight (Monoisotopic): 383.1145

AlogP: 4.59

#Rotatable Bonds: 4

Polar Surface Area: 49.77

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.42

CX Basic pKa: 1.17

CX LogP: 4.41

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -1.07

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