ID: ALA1934603

Max Phase: Preclinical

Molecular Formula: C22H36O2

Molecular Weight: 332.53

Molecule Type: Small molecule

Representations

Synonyms (1): 2-Pentadecylbenzoic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCCCCCCCCCc1ccccc1C(=O)O

Standard InChI:  InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20)22(23)24/h15-16,18-19H,2-14,17H2,1H3,(H,23,24)

Standard InChI Key:  XERXFIOTDYPGPV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 332.53

Molecular Weight (Monoisotopic): 332.2715

AlogP: 7.02

#Rotatable Bonds: 15

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.91

CX Basic pKa:

CX LogP: 8.37

CX LogD: 5.16

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.35

Np Likeness Score: 0.05

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]

2. Wisastra R, Ghizzoni M, Boltjes A, Haisma HJ, Dekker FJ..  (2012)  Anacardic acid derived salicylates are inhibitors or activators of lipoxygenases.,  20  (16): [PMID:22789707] [10.1016/j.bmc.2012.06.019]

Source

Source(1):

• Scientific Literature