| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2437061
Max Phase: Preclinical
Molecular Formula: C28H30N2O4
Molecular Weight: 458.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@H]2O6)cc1
Standard InChI: InChI=1S/C28H30N2O4/c1-30-15-14-28-20-10-11-21(29-24(31)13-6-17-4-8-19(32-2)9-5-17)27(28)34-26-23(33-3)12-7-18(25(26)28)16-22(20)30/h4-13,20-22,27H,14-16H2,1-3H3,(H,29,31)/b13-6+/t20-,21+,22+,27-,28-/m0/s1
Standard InChI Key: JMZGAHIKVXMRSE-QXTCFCJWSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Delta opioid receptor 3127 Activities
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Kappa opioid receptor 991 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mu opioid receptor 1674 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 |
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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: 458.56 | Molecular Weight (Monoisotopic): 458.2206 | AlogP: 3.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.03 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.25 | CX LogP: 3.26 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: 1.18 |
References
| 1. Váradi A, Hosztafi S, Le Rouzic V, Tóth G, Urai Á, Noszál B, Pasternak GW, Grinnell SG, Majumdar S.. (2013) Novel 6β-acylaminomorphinans with analgesic activity., 69 [PMID:24103580] [10.1016/j.ejmech.2013.09.031] |
Source
Source(1):