| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4802124
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
Standard InChI: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+,13-12+,16-15+
Standard InChI Key: JAZBEHYOTPTENJ-RCHUDCCISA-N
Associated Targets(non-human)
SARS-CoV-2 38078 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 5.99 | #Rotatable Bonds: 13 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.82 | CX Basic pKa: | CX LogP: 6.23 | CX LogD: 3.69 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.33 | Np Likeness Score: 1.12 |
References
| 1. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source
Source(1):