| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3319613
Max Phase: Preclinical
Molecular Formula: C29H31N3O4
Molecular Weight: 485.58
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)c1ccc2[nH]ccc2c1
Standard InChI: InChI=1S/C29H31N3O4/c33-22-6-4-18-14-23-29(35)9-7-21(31-27(34)19-3-5-20-17(13-19)8-11-30-20)26-28(29,24(18)25(22)36-26)10-12-32(23)15-16-1-2-16/h3-6,8,11,13,16,21,23,26,30,33,35H,1-2,7,9-10,12,14-15H2,(H,31,34)/t21-,23-,26+,28+,29-/m1/s1
Standard InChI Key: GGNLQGSGJIDEKU-BJPCFZSKSA-N
Associated Targets(Human)
Opioid receptors; delta & kappa 935 Activities
Opioid receptors; mu & kappa 822 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: 485.58 | Molecular Weight (Monoisotopic): 485.2315 | AlogP: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.82 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.29 | CX Basic pKa: 9.51 | CX LogP: 2.47 | CX LogD: 0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: 0.74 |
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):