| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2114080
Max Phase: Preclinical
Molecular Formula: C17H25NO2
Molecular Weight: 275.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1CC[C@@]2(CC)c3cc(OC)ccc3O[C@H]2C1
Standard InChI: InChI=1S/C17H25NO2/c1-4-9-18-10-8-17(5-2)14-11-13(19-3)6-7-15(14)20-16(17)12-18/h6-7,11,16H,4-5,8-10,12H2,1-3H3/t16-,17-/m0/s1
Standard InChI Key: BGOUDELNHREMBL-IRXDYDNUSA-N
Associated Targets(non-human)
Oprk1 Kappa opioid receptor (991 Activities)
Oprm1 Mu opioid receptor (1674 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sigmar1 Sigma opioid receptor (160 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 275.39 | Molecular Weight (Monoisotopic): 275.1885 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.99 | CX LogP: 3.37 | CX LogD: 1.77 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: 0.55 |
References
| 1. Hutchison AJ, de Jesus R, Williams M, Simke JP, Neale RF, Jackson RH, Ambrose F, Barbaz BJ, Sills MA.. (1989) Benzofuro[2,3-c]pyridin-6-ols: synthesis, affinity for opioid-receptor subtypes, and antinociceptive activity., 32 (9): [PMID:2549247] [10.1021/jm00129a031] |
Source
Source(1):