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ID: ALA2272040
Max Phase: Preclinical
Molecular Formula: C23H31NO5
Molecular Weight: 401.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)ON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)CC(C)(C)C)C1(C)C
Standard InChI: InChI=1S/C23H31NO5/c1-13-10-14(2)18(15(3)11-13)19-20(28-17(26)12-22(5,6)7)23(8,9)24(21(19)27)29-16(4)25/h10-11H,12H2,1-9H3
Standard InChI Key: WVJXTVXEJLIZOC-UHFFFAOYSA-N
Associated Targets(non-human)
Cucumis sativus 803 Activities
Oryza sativa 2923 Activities
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Myzus persicae 1112 Activities
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Nilaparvata lugens 786 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: 401.50 | Molecular Weight (Monoisotopic): 401.2202 | AlogP: 4.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.91 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: 0.16 |
References
| 1. Ito M, Okui H, Nakagawa H, Mio S, Kinoshita A, Obayashi T, Miura T, Nagai J, Yokoi S, Ichinose R, Tanaka K, Kodama S, Iwasaki T, Miyake T, Takashio M, Iwabuchi J.. (2002) Synthesis and insecticidal activity of N-oxydihydropyrroles: 4-hydroxy-3-mesityl-5,5-dimethyl derivatives with various substituents at the 1-position., 66 (11): [PMID:12506980] [10.1271/bbb.66.2406] |
Source
Source(1):