| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4740343
Max Phase: Preclinical
Molecular Formula: C27H37NO8
Molecular Weight: 503.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)CN(CCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
Standard InChI: InChI=1S/C27H37NO8/c1-16-21(25(34-6)27(36-8)26(35-7)22(16)31-3)19(29)10-9-12-28-13-11-17-14-20(30-2)24(33-5)23(32-4)18(17)15-28/h14H,9-13,15H2,1-8H3
Standard InChI Key: YZWVGOGOHXUOIS-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: 503.59 | Molecular Weight (Monoisotopic): 503.2519 | AlogP: 4.08 | #Rotatable Bonds: 12 |
| Polar Surface Area: 84.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.76 | CX LogP: 3.12 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: 0.33 |
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):