| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800063
Max Phase: Preclinical
Molecular Formula: C26H34N6O6S
Molecular Weight: 558.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)N1CCCC(CNC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1
Standard InChI: InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)
Standard InChI Key: BYDKEYCXCIVOOV-UHFFFAOYSA-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: 558.66 | Molecular Weight (Monoisotopic): 558.2261 | AlogP: 0.67 | #Rotatable Bonds: 11 |
| Polar Surface Area: 185.99 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.23 | CX Basic pKa: 12.04 | CX LogP: -1.81 | CX LogD: -1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.20 | Np Likeness Score: -1.17 |
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):