| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4759158
Max Phase: Preclinical
Molecular Formula: C26H35NO8
Molecular Weight: 489.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)CCN(CCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
Standard InChI: InChI=1S/C26H35NO8/c1-15-20(24(33-6)26(35-8)25(34-7)21(15)30-3)18(28)10-12-27-11-9-17-16(14-27)13-19(29-2)23(32-5)22(17)31-4/h13H,9-12,14H2,1-8H3
Standard InChI Key: BGUVVBURSPIVTJ-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma intracellular receptor 2 922 Activities
Sigma-1 receptor 3326 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: Unknown | 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: 489.57 | Molecular Weight (Monoisotopic): 489.2363 | AlogP: 3.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 84.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 2.83 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: 0.29 |
References
| 1. Xie XY,Li YY,Ma WH,Chen AF,Sun YT,Lee JY,Riad A,Xu DH,Mach RH,Huang YS. (2021) Synthesis, binding, and functional properties of tetrahydroisoquinolino-2-alkyl phenones as selective σR/TMEM97 ligands., 209 [PMID:33049607] [10.1016/j.ejmech.2020.112906] |
Source
Source(1):