| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290432
Max Phase: Preclinical
Molecular Formula: C29H32N2O3
Molecular Weight: 456.59
Associated Items:
Representations
Canonical SMILES: C/C=C1\CN2CC[C@@]34c5ccccc5N(CCc5ccccc5)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
Standard InChI: InChI=1S/C29H32N2O3/c1-3-21-18-30-16-14-28-22-11-7-8-12-24(22)31(15-13-20-9-5-4-6-10-20)29(28)25(30)17-23(21)27(28,19-34-29)26(32)33-2/h3-12,23,25H,13-19H2,1-2H3/b21-3+/t23-,25-,27-,28-,29+/m0/s1
Standard InChI Key: MDHIFDZZMWLNKL-WZOWOQAZSA-N
Associated Targets(Human)
OPRM1 Tclin Mu opioid receptor (19785 Activities)
OPRK1 Tclin Kappa opioid receptor (16155 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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Associated Targets(non-human)
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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Oprk1 Kappa opioid receptor (991 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: | 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: 456.59 | Molecular Weight (Monoisotopic): 456.2413 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.01 | CX LogP: 4.87 | CX LogD: 4.72 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: 1.45 |
References
| 1. Hennessy MR, Gutridge AM, French AR, Rhoda ES, Meqbil YJ, Gill M, Kashyap Y, Appourchaux K, Paul B, Wang ZJ, van Rijn RM, Riley AP.. (2023) Modified Akuamma Alkaloids with Increased Potency at the Mu-opioid Receptor., 66 (5): [PMID:36827198] [10.1021/acs.jmedchem.2c01707] |
Source
Source(1):