| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NEOCNIDILIDE
ID: ALA2252754
Max Phase: Preclinical
Molecular Formula: C12H18O2
Molecular Weight: 194.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H]1OC(=O)C2=CCCC[C@H]21
Standard InChI: InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
Standard InChI Key: UPJFTVFLSIQQAV-KOLCDFICSA-N
Associated Targets(non-human)
Acetylcholine receptor subunit beta-like 2 115 Activities
Drosophila melanogaster 359 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 194.27 | Molecular Weight (Monoisotopic): 194.1307 | AlogP: 2.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.65 | Np Likeness Score: 2.10 |
References
| 1. Tsukamoto T, Ishikawa Y, Miyazawa M.. (2005) Larvicidal and adulticidal activity of alkylphthalide derivatives from rhizome of Cnidium officinale against Drosophila melanogaster., 53 (14): [PMID:15998112] [10.1021/jf050110v] |
Source
Source(1):