| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA304616
Max Phase: Preclinical
Molecular Formula: C16H23NO2
Molecular Weight: 261.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1CC[C@@]2(CC)c3cc(O)ccc3O[C@H]2C1
Standard InChI: InChI=1S/C16H23NO2/c1-3-8-17-9-7-16(4-2)13-10-12(18)5-6-14(13)19-15(16)11-17/h5-6,10,15,18H,3-4,7-9,11H2,1-2H3/t15-,16-/m0/s1
Standard InChI Key: YJSKGKXTENWDAY-HOTGVXAUSA-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: 261.36 | Molecular Weight (Monoisotopic): 261.1729 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 8.95 | CX LogP: 2.87 | CX LogD: 1.62 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.91 | Np Likeness Score: 0.95 |
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):