ID: ALA1881674

Max Phase: Preclinical

Molecular Formula: C21H23F2NO2

Molecular Weight: 359.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1

Standard InChI:  InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3

Standard InChI Key:  IXSZQYVWNJNRAL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 359.42

Molecular Weight (Monoisotopic): 359.1697

AlogP: 5.18

#Rotatable Bonds: 4

Polar Surface Area: 30.82

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.74

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.53

References

1. PubChem BioAssay data set, 

2. 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]

3. SUZUKI J, ISHIDA T, KIKUCHI Y, ITO Y, MORIKAWA C, TSUKIDATE Y, TANJI I, OTA Y, TODA K.  (2002)  Synthesis and Activity of Novel Acaricidal/Insecticidal 2, 4-Diphenyl-1, 3-oxazolines,  27  (1): [10.1584/jpestics.27.1]

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. Suzuki J, Tanji I, Ota Y, Toda K, Nakagawa Y.  (2006)  QSAR of 2,4-diphenyl-1,3-oxazolines for ovicidal activity against the two-spotted spider mite Tetranychus urticae,  31  (4): [10.1584/jpestics.G06-15]

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]

7. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays