| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287723
Max Phase: Preclinical
Molecular Formula: C25H26O4
Molecular Weight: 390.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)C2=C(c3c(C)cc(C)cc3C)C(=O)OC23CCCC3)cc1
Standard InChI: InChI=1S/C25H26O4/c1-15-13-16(2)20(17(3)14-15)21-22(25(29-24(21)27)11-5-6-12-25)23(26)18-7-9-19(28-4)10-8-18/h7-10,13-14H,5-6,11-12H2,1-4H3
Standard InChI Key: ZKVINIRLQSAJFP-UHFFFAOYSA-N
Associated Targets(non-human)
Mythimna separata 3306 Activities
Aphis fabae 223 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tetranychus cinnabarinus 1124 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 390.48 | Molecular Weight (Monoisotopic): 390.1831 | AlogP: 5.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | 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: 6.06 | CX LogD: 6.06 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: 0.03 |
References
| 1. 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] |
Source
Source(1):