ID: ALA4751173
Chembl Id: CHEMBL4751173
PubChem CID: 162650852
Max Phase: Preclinical
Molecular Formula: C9H17N2O4P
Molecular Weight: 248.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1C(P(=O)(O)NCC2CC2)CCCN1O
Standard InChI: InChI=1S/C9H17N2O4P/c12-9-8(2-1-5-11(9)13)16(14,15)10-6-7-3-4-7/h7-8,13H,1-6H2,(H2,10,14,15)
Standard InChI Key: GYONNQCVBNLIHX-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: 248.22 | Molecular Weight (Monoisotopic): 248.0926 | AlogP: 0.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.87 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.17 | CX Basic pKa: ┄ | CX LogP: -1.08 | CX LogD: -3.42 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.50 | Np Likeness Score: 0.37 |
| 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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