ID: ALA4799741
Chembl Id: CHEMBL4799741
Cas Number: 26094-91-7
PubChem CID: 54676315
Max Phase: Preclinical
Molecular Formula: C6H8O6
Molecular Weight: 176.12
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
Standard InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m0/s1
Standard InChI Key: CIWBSHSKHKDKBQ-VHUNDSFISA-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: 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: 176.12 | Molecular Weight (Monoisotopic): 176.0321 | AlogP: -1.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.22 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.36 | CX Basic pKa: | CX LogP: -1.91 | CX LogD: -4.83 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.39 | Np Likeness Score: 2.26 |
| 1. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source(1):
