| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2437062
Max Phase: Preclinical
Molecular Formula: C27H27N3O5
Molecular Weight: 473.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
Standard InChI: InChI=1S/C27H27N3O5/c1-29-13-12-27-19-8-9-20(28-23(31)11-6-16-4-3-5-18(14-16)30(32)33)26(27)35-25-22(34-2)10-7-17(24(25)27)15-21(19)29/h3-11,14,19-21,26H,12-13,15H2,1-2H3,(H,28,31)/b11-6+/t19-,20+,21+,26-,27-/m0/s1
Standard InChI Key: BDSJWYGNIYCHQA-PWGNIBDOSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Delta opioid receptor 3127 Activities
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Kappa opioid receptor 991 Activities
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Mu opioid receptor 1674 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: 473.53 | Molecular Weight (Monoisotopic): 473.1951 | AlogP: 3.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.94 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.25 | CX LogP: 3.35 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: 0.76 |
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):