| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4456416
Max Phase: Preclinical
Molecular Formula: C37H45ClN6O8
Molecular Weight: 737.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(CC(=O)CCCCC(=O)Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c(=O)n3)cccn12
Standard InChI: InChI=1S/C37H45ClN6O8/c1-3-16-42(17-4-2)31(48)21-27-32(23-11-13-25(38)14-12-23)41-35-24(8-7-18-43(27)35)20-26(46)9-5-6-10-30(47)39-29-15-19-44(37(51)40-29)36-34(50)33(49)28(22-45)52-36/h7-8,11-15,18-19,28,33-34,36,45,49-50H,3-6,9-10,16-17,20-22H2,1-2H3,(H,39,40,47,51)/t28-,33-,34+,36-/m1/s1
Standard InChI Key: BAUDQRVYCZEXFS-HRKRDTLYSA-N
Associated Targets(Human)
TSPO Tchem 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: 737.25 | Molecular Weight (Monoisotopic): 736.2987 | AlogP: 3.32 | #Rotatable Bonds: 17 |
| Polar Surface Area: 188.59 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 4.88 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.12 | Np Likeness Score: -0.43 |
References
| 1. Vanda D, Zajdel P, Soural M.. (2019) Imidazopyridine-based selective and multifunctional ligands of biological targets associated with psychiatric and neurodegenerative diseases., 181 [PMID:31404862] [10.1016/j.ejmech.2019.111569] |
Source
Source(1):