| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2069633
Max Phase: Preclinical
Molecular Formula: C31H32N2O4
Molecular Weight: 496.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccccc12
Standard InChI: InChI=1S/C31H32N2O4/c34-24-11-10-20-16-25-31(36)13-12-23(32-29(35)22-7-3-5-19-4-1-2-6-21(19)22)28-30(31,26(20)27(24)37-28)14-15-33(25)17-18-8-9-18/h1-7,10-11,18,23,25,28,34,36H,8-9,12-17H2,(H,32,35)/t23-,25-,28+,30+,31-/m1/s1
Standard InChI Key: MPACOOOTIBCEJX-PTSROERVSA-N
Associated Targets(Human)
Opioid receptors; mu & kappa 822 Activities
Opioid receptors; delta & kappa 935 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
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 |
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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: 496.61 | Molecular Weight (Monoisotopic): 496.2362 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.03 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.29 | CX Basic pKa: 9.51 | CX LogP: 3.36 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.51 | Np Likeness Score: 0.67 |
References
| 1. Le Naour M, Lunzer MM, Powers MD, Portoghese PS.. (2012) Opioid activity of spinally selective analogues of N-naphthoyl-β-naltrexamine in HEK-293 cells and mice., 55 (2): [PMID:22136373] [10.1021/jm200902v] |
Source
Source(1):