| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113396
Max Phase: Preclinical
Molecular Formula: C21H25N2O7PS
Molecular Weight: 480.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)[C@@H](Nc1nc2cc(OC)ccc2s1)c1ccc(O)c(C(=O)OC)c1
Standard InChI: InChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-9-17(24)15(11-13)20(25)28-4)23-21-22-16-12-14(27-3)8-10-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1
Standard InChI Key: QKHXYVSKSUOZKQ-LJQANCHMSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 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: 480.48 | Molecular Weight (Monoisotopic): 480.1120 | AlogP: 5.17 | #Rotatable Bonds: 10 |
| Polar Surface Area: 116.21 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 2.17 | CX LogP: 5.03 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -0.88 |
References
| 1. (2016) Phosphonate derivatives and methods of use thereof in the treatment of Alzheimer's disease, |
Source
Source(1):