ID: ALA404100
Max Phase: Preclinical
Molecular Formula: C4H7NO3
Molecular Weight: 117.10
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Aspartate Semi-Aldehyde
Synonyms from Alternative Forms(1):
Canonical SMILES: N[C@@H](CC=O)C(=O)O
Standard InChI: InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
Standard InChI Key: HOSWPDPVFBCLSY-VKHMYHEASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 117.10 | Molecular Weight (Monoisotopic): 117.0426 | AlogP: -1.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.39 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.95 | CX Basic pKa: 8.98 | CX LogP: -3.64 | CX LogD: -3.65 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.46 | Np Likeness Score: 1.68 |
| 1. Mitsakos V, Dobson RC, Pearce FG, Devenish SR, Evans GL, Burgess BR, Perugini MA, Gerrard JA, Hutton CA.. (2008) Inhibiting dihydrodipicolinate synthase across species: towards specificity for pathogens?, 18 (2): [PMID:18054225] [10.1016/j.bmcl.2007.11.026] |
| 2. (2019) 10 (9): [10.1039/C9MD00107G] |
Source(1):
