ID: ALA1869353

Max Phase: Preclinical

Molecular Formula: C24H32O4

Molecular Weight: 384.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3

Standard InChI Key:  QDRXWCAVUNHOGA-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: 384.52

Molecular Weight (Monoisotopic): 384.2301

AlogP: 6.19

#Rotatable Bonds: 12

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: 0.86

References

1. PubChem BioAssay data set, 

2. Van Nieuwenhuyse P, Van Leeuwen T, Khajehali J, Vanholme B, Tirry L..  (2009)  Mutations in the mitochondrial cytochrome b of Tetranychus urticae Koch (Acari: Tetranychidae) confer cross-resistance between bifenazate and acequinocyl.,  65  (4): [PMID:19165831] [10.1002/ps.1705]

3. Besard L, Mommaerts V, Vandeven J, Cuvelier X, Sterk G, Smagghe G..  (2010)  Compatibility of traditional and novel acaricides with bumblebees (Bombus terrestris): a first laboratory assessment of toxicity and sublethal effects.,  66  (7): [PMID:20309850] [10.1002/ps.1943]

4. Kramer T, Nauen R..  (2011)  Monitoring of spirodiclofen susceptibility in field populations of European red mites, Panonychus ulmi (Koch) (Acari: Tetranychidae), and the cross-resistance pattern of a laboratory-selected strain.,  67  (10): [PMID:21520486] [10.1002/ps.2184]

5. Saito S.  (2005)  Effects of Pyridalyl on ATP Concentrations in Cultured Sf9 Cells,  30  (4): [10.1584/jpestics.30.403]

6. Van Pottelberge S, Van Leeuwen T, Khajehali J, Tirry L..  (2009)  Genetic and biochemical analysis of a laboratory-selected spirodiclofen-resistant strain of Tetranychus urticae Koch (Acari: Tetranychidae).,  65  (4): [PMID:19170251] [10.1002/ps.1698]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays