| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275459
Max Phase: Preclinical
Molecular Formula: C21H25NO3
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Standard InChI: InChI=1S/C21H25NO3/c1-4-20(2,3)22-10-9-21-13-6-8-16(24)19(21)25-18-15(23)7-5-12(17(18)21)11-14(13)22/h4-8,13-14,16,19,23-24H,1,9-11H2,2-3H3/t13-,14+,16-,19-,21-/m0/s1
Standard InChI Key: IFBGAXGWARFTOB-AYHJQLAQSA-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: 339.44 | Molecular Weight (Monoisotopic): 339.1834 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| 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: 10.27 | CX Basic pKa: 9.27 | CX LogP: 2.30 | CX LogD: 0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: 2.23 |
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):