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ID: ALA340686
Max Phase: Preclinical
Molecular Formula: C26H25NO2
Molecular Weight: 383.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)c2ccccc12
Standard InChI: InChI=1S/C26H25NO2/c28-26-10-9-19(23-6-3-4-8-25(23)26)17-21-18-20(22-5-1-2-7-24(21)22)11-12-27-13-15-29-16-14-27/h1-10,17-18,28H,11-16H2/b21-17+
Standard InChI Key: CMGOOAKFVKYGON-HEHNFIMWSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Prostaglandin-H2 D-isomerase 67 Activities
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Cannabinoid receptor 174 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: 383.49 | Molecular Weight (Monoisotopic): 383.1885 | AlogP: 5.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.61 | CX Basic pKa: 7.39 | CX LogP: 4.67 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -0.11 |
References
| 1. Kumar V, Alexander MD, Bell MR, Eissenstat MA, Casiano FM, Chippari SM, Haycock DA, Luttinger DA, Kuster JE, Miller MS, Stevenson JI, Ward SJ. (1995) Morpholinoalkylindenes as antinociceptive agents: Novel cannabinoid receptor agonists, 5 (4): [10.1016/0960-894X(95)00040-Z] |
Source
Source(1):