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ID: ALA2286427
Max Phase: Preclinical
Molecular Formula: C21H25ClN2O2
Molecular Weight: 372.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
Standard InChI: InChI=1S/C21H25ClN2O2/c1-5-8-15-11-13-16(14-12-15)19(25)23-24(21(2,3)4)20(26)17-9-6-7-10-18(17)22/h6-7,9-14H,5,8H2,1-4H3,(H,23,25)
Standard InChI Key: ZESHJUIZOWZVPB-UHFFFAOYSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Associated Targets(non-human)
Ecdysone receptor 90 Activities
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Ecdysone receptor 281 Activities
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Ecdysone receptor 20 Activities
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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: 372.90 | Molecular Weight (Monoisotopic): 372.1605 | AlogP: 4.88 | #Rotatable Bonds: 4 |
| 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: 10.12 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -0.91 |
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] |
| 3. Ogura T, Nakagawa Y, Minakuchi C, Miyagawa H. (2005) QSAR for Binding Affinity of Substituted Dibenzoylhydrazines to Intact Sf-9 Cells, 30 (1): [10.1584/jpestics.30.1] |
| 4. Miyata K, Nakagawa Y, Kimura Y, Ueda K, Akamatsu M.. (2016) Structure-activity relationships of dibenzoylhydrazines for the inhibition of P-glycoprotein-mediated quinidine transport., 24 (14): [PMID:27262425] [10.1016/j.bmc.2016.05.039] |
Source
Source(1):