ID: ALA4521011
Max Phase: Preclinical
Molecular Formula: C7H3NNa2O4
Molecular Weight: 167.12
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C([O-])c1cccc(C(=O)[O-])n1.[Na+].[Na+]
Standard InChI: InChI=1S/C7H5NO4.2Na/c9-6(10)4-2-1-3-5(8-4)7(11)12;;/h1-3H,(H,9,10)(H,11,12);;/q;2*+1/p-2
Standard InChI Key: UXIGLKSQMPZUGZ-UHFFFAOYSA-L
| 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: 167.12 | Molecular Weight (Monoisotopic): 167.0219 | AlogP: 0.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.49 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.55 | CX Basic pKa: 7.02 | CX LogP: -0.44 | CX LogD: -5.26 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.67 | Np Likeness Score: -0.44 |
| 1. (2019) 10 (9): [10.1039/C9MD00107G] |
Source(1):
