| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174807
Max Phase: Preclinical
Molecular Formula: C23H25Cl2N3O4
Molecular Weight: 478.38
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)Cc1c(-c2ccc(OCC(=O)O)cc2)nc2c(Cl)cc(Cl)cn12
Standard InChI: InChI=1S/C23H25Cl2N3O4/c1-3-9-27(10-4-2)20(29)12-19-22(26-23-18(25)11-16(24)13-28(19)23)15-5-7-17(8-6-15)32-14-21(30)31/h5-8,11,13H,3-4,9-10,12,14H2,1-2H3,(H,30,31)
Standard InChI Key: RNNHNEARVBYQCH-UHFFFAOYSA-N
Associated Targets(Human)
Translocator protein 484 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: 478.38 | Molecular Weight (Monoisotopic): 477.1222 | AlogP: 4.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.14 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.38 | CX Basic pKa: 4.36 | CX LogP: 3.32 | CX LogD: 0.94 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.50 |
References
| 1. Barresi E, Robello M, Costa B, Da Pozzo E, Baglini E, Salerno S, Da Settimo F, Martini C, Taliani S.. (2021) An update into the medicinal chemistry of translocator protein (TSPO) ligands., 209 [PMID:33081988] [10.1016/j.ejmech.2020.112924] |
Source
Source(1):