ID: ALA4467833
Chembl Id: CHEMBL4467833
PubChem CID: 78114881
Max Phase: Preclinical
Molecular Formula: C11H17N2O5P
Molecular Weight: 288.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOP(=O)(OCC)C1N=CC2C(=O)N(C)C(=O)C21
Standard InChI: InChI=1S/C11H17N2O5P/c1-4-17-19(16,18-5-2)9-8-7(6-12-9)10(14)13(3)11(8)15/h6-9H,4-5H2,1-3H3
Standard InChI Key: OIGXZBISTBFTDV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 288.24 | Molecular Weight (Monoisotopic): 288.0875 | AlogP: 0.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.53 | CX Basic pKa: 2.45 | CX LogP: -0.39 | CX LogD: -0.39 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: 0.09 |
| 1. Abás S, Rodríguez-Arévalo S, Bagán A, Griñán-Ferré C, Vasilopoulou F, Brocos-Mosquera I, Muguruza C, Pérez B, Molins E, Luque FJ, Pérez-Lozano P, de Jonghe S, Daelemans D, Naesens L, Brea J, Loza MI, Hernández-Hernández E, García-Sevilla JA, García-Fuster MJ, Radan M, Djikic T, Nikolic K, Pallàs M, Callado LF, Escolano C.. (2020) Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease., 63 (7): [PMID:32150414] [10.1021/acs.jmedchem.9b02080] |
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