ID: ALA2227839
Chembl Id: CHEMBL2227839
Cas Number: 148477-71-8
PubChem CID: 177863
Product Number: S114713
Max Phase: Preclinical
Molecular Formula: C21H24Cl2O4
Molecular Weight: 411.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2
Standard InChI: InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
Standard InChI Key: DTDSAWVUFPGDMX-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 411.33 | Molecular Weight (Monoisotopic): 410.1052 | AlogP: 5.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.60 | Molecular Species: | 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: 6.62 | CX LogD: 6.62 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: 0.06 |
| 1. Ilias A, Roditakis E, Grispou M, Nauen R, Vontas J, Tsagkarakou A.. (2012) Efficacy of ketoenols on insecticide resistant field populations of two-spotted spider mite Tetranychus urticae and sweet potato whitefly Bemisia tabaci from Greece, 42 [10.1016/j.cropro.2012.07.024] |
| 2. Zhao J, Zhang J, Xu B, Wang Z, Cheng J, Zhu G.. (2012) Design, synthesis, and analysis of the quantitative structure-activity relationships of 4-phenyl-acyl-substituted 3-(2,5-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione derivatives., 60 (19): [PMID:22531003] [10.1021/jf3002069] |
| 3. Bostanian NJ, Thistlewood HA, Hardman JM, Laurin MC, Racette G.. (2009) Effect of seven new orchard pesticides on Galendromus occidentalis in laboratory studies., 65 (6): [PMID:19206104] [10.1002/ps.1721] |
| 4. 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] |
| 5. 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] |
| 6. Zhao JH, Wang ZC, Ji MH, Cheng JL, Zhu GN, Yu CM.. (2012) Synthesis and bioactivity evaluation of novel spiromesifen derivatives., 68 (1): [PMID:21997953] [10.1002/ps.2248] |
| 7. 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] |
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