| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3319615
Max Phase: Preclinical
Molecular Formula: C29H30FN3O4
Molecular Weight: 503.57
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)c1cc2cc(F)ccc2[nH]1
Standard InChI: InChI=1S/C29H30FN3O4/c30-18-4-5-19-17(11-18)12-21(31-19)27(35)32-20-7-8-29(36)23-13-16-3-6-22(34)25-24(16)28(29,26(20)37-25)9-10-33(23)14-15-1-2-15/h3-6,11-12,15,20,23,26,31,34,36H,1-2,7-10,13-14H2,(H,32,35)/t20-,23-,26+,28+,29-/m1/s1
Standard InChI Key: ADBBOEMTJLDNGP-XSGLBDKUSA-N
Associated Targets(Human)
Opioid receptors; delta & kappa 935 Activities
Opioid receptors; mu & delta 1530 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 |
|---|
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: 503.57 | Molecular Weight (Monoisotopic): 503.2220 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.82 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.29 | CX Basic pKa: 9.50 | CX LogP: 2.53 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: 0.41 |
References
| 1. Le Naour M, Lunzer MM, Powers MD, Kalyuzhny AE, Benneyworth MA, Thomas MJ, Portoghese PS.. (2014) Putative kappa opioid heteromers as targets for developing analgesics free of adverse effects., 57 (15): [PMID:24978316] [10.1021/jm500159d] |
Source
Source(1):