ID: ALA226969

Max Phase: Preclinical

Molecular Formula: C18H19ClN2O2

Molecular Weight: 330.82

Molecule Type: Small molecule

Representations

Synonyms (1): Halofenozide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1

Standard InChI:  InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)

Standard InChI Key:  CNKHSLKYRMDDNQ-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: 330.82

Molecular Weight (Monoisotopic): 330.1135

AlogP: 3.93

#Rotatable Bonds: 2

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.67

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.89

References

1. Fujikawa M, Nakao K, Shimizu R, Akamatsu M..  (2007)  QSAR study on permeability of hydrophobic compounds with artificial membranes.,  15  (11): [PMID:17418579] [10.1016/j.bmc.2007.03.040]

2. PubChem BioAssay data set, 

3. Zhao Q, Ou X, Huang Z, Bi F, Huang R, Wang Q..  (2008)  Synthesis and insecticidal activities of novel N-sulfenyl-N'-tert-butyl-N,N'-diacylhydrazines. 3. N-(alkyldithio), n-(aminothio), and N,N-dithio derivatives.,  56  (22): [PMID:18959411] [10.1021/jf802389r]

4. Akamatsu M..  (2011)  Importance of physicochemical properties for the design of new pesticides.,  59  (7): [PMID:20879794] [10.1021/jf102525e]

5. Zhao Q, Shang J, Huang Z, Wang K, Bi F, Huang R, Wang Q..  (2008)  Synthesis and insecticidal activities of novel N-sulfenyl-N'-tert-butyl-N,N'-diacylhydrazines. 2. N-substituted phenoxysulfenate derivatives.,  56  (13): [PMID:18540619] [10.1021/jf800740z]

6. Soin T, De Geyter E, Mosallanejad H, Iga M, Martín D, Ozaki S, Kitsuda S, Harada T, Miyagawa H, Stefanou D, Kotzia G, Efrose R, Labropoulou V, Geelen D, Iatrou K, Nakagawa Y, Janssen CR, Smagghe G, Swevers L..  (2010)  Assessment of species specificity of moulting accelerating compounds in Lepidoptera: comparison of activity between Bombyx mori and Spodoptera littoralis by in vitro reporter and in vivo toxicity assays.,  66  (5): [PMID:20069627] [10.1002/ps.1903]

7. Soin T, Swevers L, Kotzia G, Iatrou K, Janssen CR, Rougé P, Harada T, Nakagawa Y, Smagghe G..  (2010)  Comparison of the activity of non-steroidal ecdysone agonists between dipteran and lepidopteran insects, using cell-based EcR reporter assays.,  66  (11): [PMID:20672340] [10.1002/ps.1998]

8. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays