| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275460
Max Phase: Preclinical
Molecular Formula: C26H29NO3
Molecular Weight: 403.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Cc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Standard InChI: InChI=1S/C26H29NO3/c1-25(2,15-16-6-4-3-5-7-16)27-13-12-26-18-9-11-21(29)24(26)30-23-20(28)10-8-17(22(23)26)14-19(18)27/h3-11,18-19,21,24,28-29H,12-15H2,1-2H3/t18-,19+,21-,24-,26-/m0/s1
Standard InChI Key: XJJLAKCQJFLGAF-IPYJCREVSA-N
Associated Targets(non-human)
Opioid receptor 994 Activities
Mus musculus 284745 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: 403.52 | Molecular Weight (Monoisotopic): 403.2147 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.93 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 10.89 | CX LogP: 2.98 | CX LogD: 0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.77 | Np Likeness Score: 1.53 |
References
| 1. DeGraw JI, Lawson JA, Crase JL, Johnson HL, Ellis M, Uyeno ET, Loew GH, Berkowitz DS.. (1978) Analgesics. 1. Synthesis and analgesic properties of N-sec-alkyl- and N-tert-alkylnormorphines., 21 (5): [PMID:207868] [10.1021/jm00203a002] |
Source
Source(1):