ID: ALA1883234

Max Phase: Preclinical

Molecular Formula: C20H19NO3

Molecular Weight: 321.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1

Standard InChI:  InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3

Standard InChI Key:  NHDHVHZZCFYRSB-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: 321.38

Molecular Weight (Monoisotopic): 321.1365

AlogP: 4.72

#Rotatable Bonds: 7

Polar Surface Area: 40.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.86

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.91

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Basit M, Saleem MA, Shafqat S, Sayyed AH..  (2012)  Cross resistance, genetic analysis and stability of resistance to buprofezin in cotton whitefly, Bemisia tabaci (Homoptera: Aleyrodidae),  40  [10.1016/j.cropro.2012.03.024]

4. Svobodová H, Ryšavá H, Pavlík M, Saman D, Drašar P, Wimmer Z..  (2010)  Steroid conjugates: Synthesis and preliminary biological testing of pro-juvenoids.,  18  (23): [PMID:21036621] [10.1016/j.bmc.2010.10.013]

5. KATAGI T.  (2001)  Relation between Penetration Rates of Pesticides and Partition Coefficients in Topical Application to Spodoptera litura,  26  (2): [10.1584/jpestics.26.165]

6. Boina DR, Rogers ME, Wang N, Stelinski LL..  (2010)  Effect of pyriproxyfen, a juvenile hormone mimic, on egg hatch, nymph development, adult emergence and reproduction of the Asian citrus psyllid, Diaphorina citri Kuwayama.,  66  (4): [PMID:19937968] [10.1002/ps.1880]

7. Oouchi H, Langley P.  (2005)  Control of Greenhouse Whitefly (Trialeurodes vaporariorum) Using Visually Attractive Targets Impregnated with Pyriproxyfen,  30  (1): [10.1584/jpestics.30.50]

8. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays