ID: ALA4114467
Chembl Id: CHEMBL4114467
PubChem CID: 72165216
Max Phase: Preclinical
Molecular Formula: C17H19N2O5PS
Molecular Weight: 394.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2nc(N[C@@H](c3ccc(O)cc3)P(=O)(OC)OC)sc2c1
Standard InChI: InChI=1S/C17H19N2O5PS/c1-22-13-8-9-14-15(10-13)26-17(18-14)19-16(25(21,23-2)24-3)11-4-6-12(20)7-5-11/h4-10,16,20H,1-3H3,(H,18,19)/t16-/m1/s1
Standard InChI Key: SMXXEEKTXGMORR-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: 394.39 | Molecular Weight (Monoisotopic): 394.0752 | AlogP: 4.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.91 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.47 | CX Basic pKa: 1.96 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -1.02 |
| 1. (2016) Phosphonate derivatives and methods of use thereof in the treatment of Alzheimer's disease, |
| 2. Morsy A, Trippier PC.. (2019) Amyloid-Binding Alcohol Dehydrogenase (ABAD) Inhibitors for the Treatment of Alzheimer's Disease., 62 (9): [PMID:30444369] [10.1021/acs.jmedchem.8b01530] |
Source(2):
