2-Methoxy-6-pentadecyl-benzoic acid

ID: ALA30915

Chembl Id: CHEMBL30915

Cas Number: 38449-25-1

PubChem CID: 313885

Max Phase: Preclinical

Molecular Formula: C23H38O3

Molecular Weight: 362.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCc1cccc(OC)c1C(=O)O

Standard InChI:  InChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(26-2)22(20)23(24)25/h16,18-19H,3-15,17H2,1-2H3,(H,24,25)

Standard InChI Key:  AFDSGPNKWBGVCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA30915

   2-Methoxy-6-pentadecylbenzoic acid

Molecule Features

Natural Product: Yes

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: 362.55

Molecular Weight (Monoisotopic): 362.2821

AlogP: 7.03

#Rotatable Bonds: 16

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.58

CX Basic pKa: ┄

CX LogP: 8.21

CX LogD: 4.86

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.32

Np Likeness Score: 0.26

References

1. Hird NW, Milner PH.  (1994)  Synthesis and -lactamase inhibition of anacardic acids and their analogues,  4  (12): [10.1016/S0960-894X(01)80506-0]

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