2-Decyl-4,6-dihydroxybenzoic acid

ID: ALA1214673

Chembl Id: CHEMBL1214673

PubChem CID: 49863980

Max Phase: Preclinical

Molecular Formula: C17H26O4

Molecular Weight: 294.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCc1cc(O)cc(O)c1C(=O)O

Standard InChI:  InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-13-11-14(18)12-15(19)16(13)17(20)21/h11-12,18-19H,2-10H2,1H3,(H,20,21)

Standard InChI Key:  NLEBSTJAHSLVEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1214673

   2-Decyl-4,6-dihydroxybenzoic 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: 294.39

Molecular Weight (Monoisotopic): 294.1831

AlogP: 4.48

#Rotatable Bonds: 10

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.95

CX Basic pKa: ┄

CX LogP: 6.19

CX LogD: 2.71

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: 1.15

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