ID: ALA5277232
Chembl Id: CHEMBL5277232
Max Phase: Preclinical
Molecular Formula: C5H12NO4P
Molecular Weight: 181.13
Associated Items:
Canonical SMILES: CC(=O)NCCCP(=O)(O)O
Standard InChI: InChI=1S/C5H12NO4P/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H2,8,9,10)
Standard InChI Key: MFEBGTGDWTZQCJ-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: 181.13 | Molecular Weight (Monoisotopic): 181.0504 | AlogP: -0.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.63 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: | CX LogP: -2.03 | CX LogD: -4.39 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.41 | Np Likeness Score: -0.02 |
| 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):
