ID: ALA300051
Chembl Id: CHEMBL300051
PubChem CID: 15093552
Max Phase: Preclinical
Molecular Formula: C2H8NO2P
Molecular Weight: 109.06
Molecule Type: Small molecule
Associated Items:
Synonyms: 1-Aminoethylphosphonous Acid | 1-aminoethylphosphonous acid|CHEMBL300051|SCHEMBL9107223|BDBM50022570|AKOS006360540
Canonical SMILES: CC(N)P(O)O
Standard InChI: InChI=1S/C2H8NO2P/c1-2(3)6(4)5/h2,4-5H,3H2,1H3
Standard InChI Key: OGMKRYBVSZJTFC-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: 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: 109.06 | Molecular Weight (Monoisotopic): 109.0293 | AlogP: -0.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.94 | CX LogP: -1.24 | CX LogD: -2.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 6 | QED Weighted: 0.40 | Np Likeness Score: 0.27 |
| 1. Parsons WH, Patchett AA, Bull HG, Schoen WR, Taub D, Davidson J, Combs PL, Springer JP, Gadebusch H, Weissberger B.. (1988) Phosphinic acid inhibitors of D-alanyl-D-alanine ligase., 31 (9): [PMID:3137344] [10.1021/jm00117a017] |
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