ID: ALA2228912

Max Phase: Preclinical

Molecular Formula: C21H34O4

Molecular Weight: 350.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O

Standard InChI:  InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(25-2)21(17)24/h16,23H,3-15H2,1-2H3

Standard InChI Key:  WAIOPAFLVSNAHV-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: 350.50

Molecular Weight (Monoisotopic): 350.2457

AlogP: 5.57

#Rotatable Bonds: 14

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.69

CX Basic pKa:

CX LogP: 6.27

CX LogD: 4.56

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.33

Np Likeness Score: 1.49

References

1. Mizuno CS, Rimando AM, Duke SO..  (2010)  Phytotoxic activity of quinones and resorcinolic lipid derivatives.,  58  (7): [PMID:20232851] [10.1021/jf100108c]

2. Filosa R, Peduto A, Schaible AM, Krauth V, Weinigel C, Barz D, Petronzi C, Bruno F, Roviezzo F, Spaziano G, D'Agostino B, De Rosa M, Werz O..  (2015)  Novel series of benzoquinones with high potency against 5-lipoxygenase in human polymorphonuclear leukocytes.,  94  [PMID:25765759] [10.1016/j.ejmech.2015.02.042]

Source

Source(1):

• Scientific Literature