ID: ALA4779056
Chembl Id: CHEMBL4779056
PubChem CID: 160467747
Max Phase: Preclinical
Molecular Formula: C17H31N2O8P
Molecular Weight: 422.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)OC(=O)C(C)NP(=O)(OCOC(=O)C(C)(C)C)C1CCCN(O)C1=O
Standard InChI: InChI=1S/C17H31N2O8P/c1-11(2)27-15(21)12(3)18-28(24,13-8-7-9-19(23)14(13)20)26-10-25-16(22)17(4,5)6/h11-13,23H,7-10H2,1-6H3,(H,18,24)
Standard InChI Key: QNQBACCRSGAFID-UHFFFAOYSA-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: 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: 422.42 | Molecular Weight (Monoisotopic): 422.1818 | AlogP: 2.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 131.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.28 | CX Basic pKa: ┄ | CX LogP: 1.36 | CX LogD: 1.31 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.26 | Np Likeness Score: 0.24 |
| 1. Yan VC,Pham CD,Arthur K,Yang KL,Muller FL. (2020) Aliphatic amines are viable pro-drug moieties in phosphonoamidate drugs., 30 (24): [PMID:33130289] [10.1016/j.bmcl.2020.127656] |
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