| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286681
Max Phase: Preclinical
Molecular Formula: C38H51N3O6
Molecular Weight: 645.84
Associated Items:
Representations
Canonical SMILES: C[C@H](CCN1CCC(NC(=O)COCCOCCOCCOCCNC(=O)c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C38H51N3O6/c1-31(32-12-14-34(15-13-32)33-8-4-2-5-9-33)16-20-41-21-17-36(18-22-41)40-37(42)30-47-29-28-46-27-26-45-25-24-44-23-19-39-38(43)35-10-6-3-7-11-35/h2-15,31,36H,16-30H2,1H3,(H,39,43)(H,40,42)/t31-/m1/s1
Standard InChI Key: IMLGIELSRWXEGU-WJOKGBTCSA-N
Associated Targets(non-human)
SIGMAR1 Sigma-1 receptor (3326 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 645.84 | Molecular Weight (Monoisotopic): 645.3778 | AlogP: 4.92 | #Rotatable Bonds: 21 |
| Polar Surface Area: 98.36 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.23 | CX LogP: 4.17 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.16 | Np Likeness Score: -1.00 |
References
| 1. Rossino G, Rui M, Linciano P, Rossi D, Boiocchi M, Peviani M, Poggio E, Curti D, Schepmann D, Wünsch B, González-Avendaño M, Vergara-Jaque A, Caballero J, Collina S.. (2021) Bitopic Sigma 1 Receptor Modulators to Shed Light on Molecular Mechanisms Underpinning Ligand Binding and Receptor Oligomerization., 64 (20.0): [PMID:34624193] [10.1021/acs.jmedchem.1c00886] |
Source
Source(1):