| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789235
Max Phase: Preclinical
Molecular Formula: C26H28N4O2
Molecular Weight: 428.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccccc1)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
Standard InChI: InChI=1S/C26H28N4O2/c1-5-29(17-20-9-7-6-8-10-20)24(31)16-23-25(21-11-13-22(32-4)14-12-21)28-30-19(3)15-18(2)27-26(23)30/h6-15H,5,16-17H2,1-4H3
Standard InChI Key: NCZNMTMZFUJSRV-UHFFFAOYSA-N
Associated Targets(Human)
Translocator protein 484 Activities
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: 428.54 | Molecular Weight (Monoisotopic): 428.2212 | AlogP: 4.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.43 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.68 |
References
| 1. Sokias R,Werry EL,Alison Cheng HW,Lloyd JH,Sohler G,Danon JJ,Montgomery AP,Du JJ,Gao Q,Hibbs DE,Ittner LM,Reekie TA,Kassiou M. (2020) Tricyclic heterocycles display diverse sensitivity to the A147T TSPO polymorphism., 207 [PMID:32920427] [10.1016/j.ejmech.2020.112725] |
Source
Source(1):