| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437060
Max Phase: Preclinical
Molecular Formula: C28H27F3N2O3
Molecular Weight: 496.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccc(C(F)(F)F)cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
Standard InChI: InChI=1S/C28H27F3N2O3/c1-33-14-13-27-19-9-10-20(32-23(34)12-5-16-3-7-18(8-4-16)28(29,30)31)26(27)36-25-22(35-2)11-6-17(24(25)27)15-21(19)33/h3-12,19-21,26H,13-15H2,1-2H3,(H,32,34)/b12-5+/t19-,20+,21+,26-,27-/m0/s1
Standard InChI Key: IXJVEHYKTSIFNX-FIHBIKDHSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Delta opioid receptor 3127 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kappa opioid receptor 991 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mu opioid receptor 1674 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 496.53 | Molecular Weight (Monoisotopic): 496.1974 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.80 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.25 | CX LogP: 4.29 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.51 | Np Likeness Score: 0.87 |
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):