ID: ALA5274427
Chembl Id: CHEMBL5274427
Max Phase: Preclinical
Molecular Formula: C6H11NO4
Molecular Weight: 161.16
Associated Items:
Canonical SMILES: CN(O)C(=O)CCCC(=O)O
Standard InChI: InChI=1S/C6H11NO4/c1-7(11)5(8)3-2-4-6(9)10/h11H,2-4H2,1H3,(H,9,10)
Standard InChI Key: JFEAEEFTHWVOQX-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: | 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: 161.16 | Molecular Weight (Monoisotopic): 161.0688 | AlogP: 0.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.84 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.26 | CX Basic pKa: | CX LogP: -0.54 | CX LogD: -3.57 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.45 | Np Likeness Score: -0.01 |
| 1. Kesharwani S, Sundriyal S.. (2021) Non-hydroxamate inhibitors of 1-deoxy-d-xylulose 5-phosphate reductoisomerase (DXR): A critical review and future perspective., 213 [PMID:33303239] [10.1016/j.ejmech.2020.113055] |
Source(1):
