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ID: ALA2287715
Max Phase: Preclinical
Molecular Formula: C15H21NO
Molecular Weight: 231.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC#CCCCC/C=C/C(=O)NCC(C)C
Standard InChI: InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11+
Standard InChI Key: YKYOIMJLSMZUBA-VAWYXSNFSA-N
Associated Targets(Human)
Cannabinoid CB1 receptor 20913 Activities
Cannabinoid CB2 receptor 16942 Activities
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Associated Targets(non-human)
Tetragonisca angustula 12 Activities
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Solenopsis saevissima 12 Activities
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Tuta absoluta 57 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: 231.34 | Molecular Weight (Monoisotopic): 231.1623 | AlogP: 2.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.41 | Np Likeness Score: 1.41 |
References
| 1. Moreno SC, Carvalho GA, Picanço MC, Morais EG, Pereira RM.. (2012) Bioactivity of compounds from Acmella oleracea against Tuta absoluta (Meyrick) (Lepidoptera: Gelechiidae) and selectivity to two non-target species., 68 (3): [PMID:21953851] [10.1002/ps.2274] |
| 2. Cunningham CW.. (2019) Plant-Based Modulators of Endocannabinoid Signaling., 82 (3): [PMID:30816712] [10.1021/acs.jnatprod.8b00874] |
Source
Source(1):