2-hydroxy-6-(4-(tetradecyloxy)phenethyl)benzoic acid

ID: ALA1934605

Chembl Id: CHEMBL1934605

PubChem CID: 57394262

Max Phase: Preclinical

Molecular Formula: C29H42O4

Molecular Weight: 454.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCOc1ccc(CCc2cccc(O)c2C(=O)O)cc1

Standard InChI:  InChI=1S/C29H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-33-26-21-18-24(19-22-26)17-20-25-15-14-16-27(30)28(25)29(31)32/h14-16,18-19,21-22,30H,2-13,17,20,23H2,1H3,(H,31,32)

Standard InChI Key:  JECMMFCTNKNJEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1934605

   2-Hydroxy-6-[2-(4-tetradecoxyphenyl)ethyl]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: 454.65

Molecular Weight (Monoisotopic): 454.3083

AlogP: 7.96

#Rotatable Bonds: 18

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.63

CX Basic pKa: ┄

CX LogP: 10.13

CX LogD: 6.62

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.22

Np Likeness Score: 0.22

References

1. Ghizzoni M, Wu J, Gao T, Haisma HJ, Dekker FJ, George Zheng Y..  (2012)  6-alkylsalicylates are selective Tip60 inhibitors and target the acetyl-CoA binding site.,  47  [PMID:22100137] [10.1016/j.ejmech.2011.11.001]

Source

Source(1):

• Scientific Literature