| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA542881
Max Phase: Preclinical
Molecular Formula: C18H22ClNO3
Molecular Weight: 299.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]12CCN(Cc3ccoc3)C[C@@H]1Oc1ccc(O)cc12.Cl
Standard InChI: InChI=1S/C18H21NO3.ClH/c1-2-18-6-7-19(10-13-5-8-21-12-13)11-17(18)22-16-4-3-14(20)9-15(16)18;/h3-5,8-9,12,17,20H,2,6-7,10-11H2,1H3;1H/t17-,18-;/m0./s1
Standard InChI Key: WGMGPBOHKAHDQQ-APTPAJQOSA-N
Associated Targets(non-human)
Oprk1 Kappa opioid receptor (991 Activities)
Oprm1 Mu opioid receptor (1674 Activities)
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Sigmar1 Sigma opioid receptor (160 Activities)
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Mus musculus (284745 Activities)
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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 |
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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: 299.37 | Molecular Weight (Monoisotopic): 299.1521 | AlogP: 3.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 7.86 | CX LogP: 3.21 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: 0.98 |
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):