| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976595
Max Phase: Preclinical
Molecular Formula: C26H27F3N4O4
Molecular Weight: 516.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(F)(F)F)ccc1[C@H]1CC[C@@H]([C@H](C)N2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)O1
Standard InChI: InChI=1S/C26H27F3N4O4/c1-15-13-31(14-30-15)19-6-7-20-25(35)32(10-11-33(20)24(19)34)16(2)21-8-9-22(37-21)18-5-4-17(26(27,28)29)12-23(18)36-3/h4-7,12-14,16,21-22H,8-11H2,1-3H3/t16-,21-,22+/m0/s1
Standard InChI Key: URNQTSVGYDZAAP-WQTXXOFMSA-N
Associated Targets(Human)
Presenilin 1 302 Activities
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: 516.52 | Molecular Weight (Monoisotopic): 516.1984 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.83 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.51 | Np Likeness Score: -0.29 |
References
| 1. (2015) Substituted pyrido[1,2-a]pyrazines for the treatment of neurodegenerative and neurological disorders, |
Source
Source(1):