| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287721
Max Phase: Preclinical
Molecular Formula: C28H31ClO3
Molecular Weight: 451.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C2=C(C(=O)C(c3ccc(Cl)cc3)C(C)C)C3(CCCC3)OC2=O)c(C)c1
Standard InChI: InChI=1S/C28H31ClO3/c1-16(2)22(20-8-10-21(29)11-9-20)26(30)25-24(23-18(4)14-17(3)15-19(23)5)27(31)32-28(25)12-6-7-13-28/h8-11,14-16,22H,6-7,12-13H2,1-5H3
Standard InChI Key: JGPPPMVOSUMMOW-UHFFFAOYSA-N
Associated Targets(non-human)
Mythimna separata 3306 Activities
Tetranychus cinnabarinus 1124 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Aphis fabae 223 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: 451.01 | Molecular Weight (Monoisotopic): 450.1962 | AlogP: 6.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.50 | CX LogD: 8.50 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -0.10 |
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):