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ID: ALA421470
Max Phase: Preclinical
Molecular Formula: C23H25NOS
Molecular Weight: 363.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)cc1
Standard InChI: InChI=1S/C23H25NOS/c1-26-21-8-6-18(7-9-21)16-20-17-19(22-4-2-3-5-23(20)22)10-11-24-12-14-25-15-13-24/h2-9,16-17H,10-15H2,1H3/b20-16+
Standard InChI Key: SAMABCWVJVVWMU-CAPFRKAQSA-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: 363.53 | Molecular Weight (Monoisotopic): 363.1657 | AlogP: 5.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 12.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.41 | CX LogP: 4.81 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.65 |
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):