2-hydroxy-4-pentadecylbenzoic acid

ID: ALA4800442

Chembl Id: CHEMBL4800442

Cas Number: 74009-48-6

PubChem CID: 3793147

Max Phase: Preclinical

Molecular Formula: C22H36O3

Molecular Weight: 348.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1

Standard InChI:  InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20(22(24)25)21(23)18-19/h16-18,23H,2-15H2,1H3,(H,24,25)

Standard InChI Key:  ZCPCQTFJJJQCGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4800442

   2-Hydroxy-4-pentadecylbenzoic acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 348.53

Molecular Weight (Monoisotopic): 348.2664

AlogP: 6.72

#Rotatable Bonds: 15

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.97

CX Basic pKa: ┄

CX LogP: 8.71

CX LogD: 5.24

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: 0.35

References

1. Brackett CM,García-Casas A,Castillo-Lluva S,Blagg BSJ.  (2020)  Synthesis and Evaluation of Ginkgolic Acid Derivatives as SUMOylation Inhibitors.,  11  (11): [PMID:33214832] [10.1021/acsmedchemlett.0c00353]

2. Sahin C, Magomedova L, Ferreira TAM, Liu J, Tiefenbach J, Alves PS, Queiroz FJG, Oliveira AS, Bhattacharyya M, Grouleff J, Nogueira PCN, Silveira ER, Moreira DC, Leite JRSA, Brand GD, Uehling D, Poda G, Krause H, Cummins CL, Romeiro LAS..  (2022)  Phenolic Lipids Derived from Cashew Nut Shell Liquid to Treat Metabolic Diseases.,  65  (3.0): [PMID:35089724] [10.1021/acs.jmedchem.1c01542]

Source

Source(1):

• Scientific Literature