| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3982060
Max Phase: Preclinical
Molecular Formula: C23H18ClF4N5O3
Molecular Weight: 523.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2ccc3n(c2=O)CCN(CC2CC(c4cc(C(F)(F)F)cc(Cl)c4F)=NO2)C3=O)cn1
Standard InChI: InChI=1S/C23H18ClF4N5O3/c1-12-9-32(11-29-12)18-2-3-19-21(34)31(4-5-33(19)22(18)35)10-14-8-17(30-36-14)15-6-13(23(26,27)28)7-16(24)20(15)25/h2-3,6-7,9,11,14H,4-5,8,10H2,1H3
Standard InChI Key: XJMGJIOEAVHJDH-UHFFFAOYSA-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: 523.87 | Molecular Weight (Monoisotopic): 523.1034 | AlogP: 3.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.72 | 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: 3.84 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: -1.12 |
References
| 1. (2015) Substituted pyrido[1,2-a]pyrazines for the treatment of neurodegenerative and neurological disorders, |
Source
Source(1):