2-(3,5-diphenethoxyphenoxy)hexanoic acid

ID: ALA1817687

Chembl Id: CHEMBL1817687

PubChem CID: 53363131

Max Phase: Preclinical

Molecular Formula: C28H32O5

Molecular Weight: 448.56

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-(3,5-Diphenethoxyphenoxy)Hexanoic Acid | CHEMBL1817687|BDBM50351420|2-(3,5-Diphenethoxyphenoxy)Hexanoic Acid

Canonical SMILES:  CCCCC(Oc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O

Standard InChI:  InChI=1S/C28H32O5/c1-2-3-14-27(28(29)30)33-26-20-24(31-17-15-22-10-6-4-7-11-22)19-25(21-26)32-18-16-23-12-8-5-9-13-23/h4-13,19-21,27H,2-3,14-18H2,1H3,(H,29,30)

Standard InChI Key:  MAZHKGUMMPHZIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1817687

   2-(3,5-Diphenethoxyphenoxy)Hexanoic 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: 448.56

Molecular Weight (Monoisotopic): 448.2250

AlogP: 5.95

#Rotatable Bonds: 14

Polar Surface Area: 64.99

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.59

CX Basic pKa: ┄

CX LogP: 6.98

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 0.00

References

1. Hieke M, Ness J, Steri R, Greiner C, Werz O, Schubert-Zsilavecz M, Weggen S, Zettl H..  (2011)  SAR studies of acidic dual γ-secretase/PPARγ modulators.,  19  (18): [PMID:21873070] [10.1016/j.bmc.2011.08.003]

2. Hieke M, Greiner C, Dittrich M, Reisen F, Schneider G, Schubert-Zsilavecz M, Werz O..  (2011)  Discovery and biological evaluation of a novel class of dual microsomal prostaglandin E2 synthase-1/5-lipoxygenase inhibitors based on 2-[(4,6-diphenethoxypyrimidin-2-yl)thio]hexanoic acid.,  54  (13): [PMID:21591611] [10.1021/jm200092b]

Source

Source(1):

• Scientific Literature