2-Hydroxy-6-(4-(pentyloxy)phenethyl)benzoic acid

ID: ALA1215740

Chembl Id: CHEMBL1215740

PubChem CID: 49864205

Max Phase: Preclinical

Molecular Formula: C20H24O4

Molecular Weight: 328.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCOc1ccc(CCc2cccc(O)c2C(=O)O)cc1

Standard InChI:  InChI=1S/C20H24O4/c1-2-3-4-14-24-17-12-9-15(10-13-17)8-11-16-6-5-7-18(21)19(16)20(22)23/h5-7,9-10,12-13,21H,2-4,8,11,14H2,1H3,(H,22,23)

Standard InChI Key:  CFQGMRIUTGHBCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1215740

   2-Hydroxy-6-[2-(4-pentoxyphenyl)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: 328.41

Molecular Weight (Monoisotopic): 328.1675

AlogP: 4.44

#Rotatable Bonds: 9

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.63

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 0.26

References

1. Ghizzoni M, Boltjes A, Graaf Cd, Haisma HJ, Dekker FJ..  (2010)  Improved inhibition of the histone acetyltransferase PCAF by an anacardic acid derivative.,  18  (16): [PMID:20655754] [10.1016/j.bmc.2010.06.089]

2. 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