| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA280688
Max Phase: Preclinical
Molecular Formula: C21H31NO
Molecular Weight: 313.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC23CCCCC2C1Cc1ccc(OC(C)(C)C)cc13
Standard InChI: InChI=1S/C21H31NO/c1-20(2,3)23-16-9-8-15-13-19-17-7-5-6-10-21(17,18(15)14-16)11-12-22(19)4/h8-9,14,17,19H,5-7,10-13H2,1-4H3
Standard InChI Key: HWTLPRHSBYNYIX-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Opioid receptor 338 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: 313.49 | Molecular Weight (Monoisotopic): 313.2406 | AlogP: 4.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.84 | CX LogP: 4.55 | CX LogD: 2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: 0.91 |
References
| 1. Mohacsi E, Leimgruber W, Baruth H.. (1982) Synthesis and pharmacology of metabolically stable tert-butyl ethers of morphine and levorphanol., 25 (10): [PMID:6292420] [10.1021/jm00352a037] |
Source
Source(1):