ID: ALA4483773
Max Phase: Preclinical
Molecular Formula: C8H10O4
Molecular Weight: 170.16
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)C1=CCCC(C(=O)O)C1
Standard InChI: InChI=1S/C8H10O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h2,6H,1,3-4H2,(H,9,10)(H,11,12)
Standard InChI Key: GWFATZSREPOCHH-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: 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: 170.16 | Molecular Weight (Monoisotopic): 170.0579 | AlogP: 0.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.79 | CX Basic pKa: | CX LogP: 0.96 | CX LogD: -5.11 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: 1.24 |
| 1. (2019) 10 (9): [10.1039/C9MD00107G] |
Source(1):
