2-(2,3-diphenethoxybenzylidene)hexanoic acid

ID: ALA2170363

Chembl Id: CHEMBL2170363

PubChem CID: 53363223

Max Phase: Preclinical

Molecular Formula: C29H32O4

Molecular Weight: 444.57

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-(2,3-Diphenethoxybenzylidene)Hexanoic Acid | CHEMBL2170363|BDBM50396068|2-(2,3-Diphenethoxybenzylidene)Hexanoic Acid

Canonical SMILES:  CCCC/C(=C\c1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C29H32O4/c1-2-3-15-26(29(30)31)22-25-16-10-17-27(32-20-18-23-11-6-4-7-12-23)28(25)33-21-19-24-13-8-5-9-14-24/h4-14,16-17,22H,2-3,15,18-21H2,1H3,(H,30,31)/b26-22+

Standard InChI Key:  ZRROTXMOLOPGME-XTCLZLMSSA-N

Alternative Forms

1. Parent:

   

   ALA2170363

   2-(2,3-Diphenethoxybenzylidene)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: 444.57

Molecular Weight (Monoisotopic): 444.2301

AlogP: 6.59

#Rotatable Bonds: 13

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: 3.93

CX Basic pKa: ┄

CX LogP: 7.58

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: 0.23

References

1. 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