| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2286423
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O2
Molecular Weight: 344.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C(=O)NN(C(=O)c1ccccc1Cl)C(C)(C)C
Standard InChI: InChI=1S/C19H21ClN2O2/c1-13-9-5-6-10-14(13)17(23)21-22(19(2,3)4)18(24)15-11-7-8-12-16(15)20/h5-12H,1-4H3,(H,21,23)
Standard InChI Key: AGKKEYBHKKSJSF-UHFFFAOYSA-N
Associated Targets(non-human)
Spodoptera littoralis 798 Activities
Bombyx mori 577 Activities
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Ecdysone receptor 90 Activities
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Ecdysone receptor 281 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ecdysone receptor 183 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 344.84 | Molecular Weight (Monoisotopic): 344.1292 | AlogP: 4.23 | #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: 10.25 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.08 |
References
| 1. 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] |
| 2. 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] |
Source
Source(1):