ID: ALA4109182
Chembl Id: CHEMBL4109182
PubChem CID: 72550170
Max Phase: Preclinical
Molecular Formula: C17H18FN2O4PS
Molecular Weight: 396.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2nc(N[C@@H](c3ccc(F)cc3)P(=O)(OC)OC)sc2c1
Standard InChI: InChI=1S/C17H18FN2O4PS/c1-22-13-8-9-14-15(10-13)26-17(19-14)20-16(25(21,23-2)24-3)11-4-6-12(18)7-5-11/h4-10,16H,1-3H3,(H,19,20)/t16-/m1/s1
Standard InChI Key: CPESXEZHCUPKHA-MRXNPFEDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 396.38 | Molecular Weight (Monoisotopic): 396.0709 | AlogP: 5.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 1.96 | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.56 |
| 1. (2016) Phosphonate derivatives and methods of use thereof in the treatment of Alzheimer's disease, |
Source(1):
