| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA69559
Max Phase: Preclinical
Molecular Formula: C15H21NO2
Molecular Weight: 247.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]12CCN(C)C[C@]1(C)Oc1ccc(O)cc12
Standard InChI: InChI=1S/C15H21NO2/c1-4-15-7-8-16(3)10-14(15,2)18-13-6-5-11(17)9-12(13)15/h5-6,9,17H,4,7-8,10H2,1-3H3/t14-,15-/m0/s1
Standard InChI Key: JLIYLESQEZRJMX-GJZGRUSLSA-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 |
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Sigmar1 Sigma opioid receptor (160 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 247.34 | Molecular Weight (Monoisotopic): 247.1572 | AlogP: 2.53 | #Rotatable Bonds: 1 |
| 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: 9.93 | CX Basic pKa: 8.72 | CX LogP: 2.38 | CX LogD: 1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: 1.06 |
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):