2-(2,4-diphenethoxybenzyl)hexanoic acid

ID: ALA1819395

Chembl Id: CHEMBL1819395

PubChem CID: 53363221

Max Phase: Preclinical

Molecular Formula: C29H34O4

Molecular Weight: 446.59

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-(2,4-Diphenethoxybenzyl)Hexanoic Acid | CHEMBL1819395|BDBM50396069|2-(2,4-Diphenethoxybenzyl)Hexanoic Acid

Canonical SMILES:  CCCCC(Cc1ccc(OCCc2ccccc2)cc1OCCc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C29H34O4/c1-2-3-14-26(29(30)31)21-25-15-16-27(32-19-17-23-10-6-4-7-11-23)22-28(25)33-20-18-24-12-8-5-9-13-24/h4-13,15-16,22,26H,2-3,14,17-21H2,1H3,(H,30,31)

Standard InChI Key:  JESZGKRZAKDISG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1819395

   2-(2,4-Diphenethoxybenzyl)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: 446.59

Molecular Weight (Monoisotopic): 446.2457

AlogP: 6.36

#Rotatable Bonds: 14

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.17

CX Basic pKa: ┄

CX LogP: 7.64

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.06

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