| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3809105
Max Phase: Preclinical
Molecular Formula: C26H29F7N4O4
Molecular Weight: 594.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CNC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
Standard InChI: InChI=1S/C26H29F7N4O4/c1-23(2,40)15-34-22(39)35-20-8-5-17(13-19(20)27)21(38)37-11-9-36(10-12-37)14-16-3-6-18(7-4-16)24(41,25(28,29)30)26(31,32)33/h3-8,13,40-41H,9-12,14-15H2,1-2H3,(H2,34,35,39)
Standard InChI Key: FQDWDKZDYQQCGX-UHFFFAOYSA-N
Associated Targets(non-human)
Rhesus monkey 3147 Activities
Cynomolgus monkey 4946 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 594.53 | Molecular Weight (Monoisotopic): 594.2077 | AlogP: 3.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.47 | CX Basic pKa: 6.51 | CX LogP: 2.97 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.36 | Np Likeness Score: -1.44 |
References
| 1. Stachel SJ, Zerbinatti C, Rudd MT, Cosden M, Suon S, Nanda KK, Wessner K, DiMuzio J, Maxwell J, Wu Z, Uslaner JM, Michener MS, Szczerba P, Brnardic E, Rada V, Kim Y, Meissner R, Wuelfing P, Yuan Y, Ballard J, Holahan M, Klein DJ, Lu J, Fradera X, Parthasarathy G, Uebele VN, Chen Z, Li Y, Li J, Cooke AJ, Bennett DJ, Bilodeau MT, Renger J.. (2016) Identification and in Vivo Evaluation of Liver X Receptor β-Selective Agonists for the Potential Treatment of Alzheimer's Disease., 59 (7): [PMID:27011007] [10.1021/acs.jmedchem.6b00176] |
Source
Source(1):