| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274357
Max Phase: Preclinical
Molecular Formula: C20H15ClN2O5S
Molecular Weight: 430.87
Associated Items:
Representations
Canonical SMILES: O=C(COc1cc(=O)oc2ccccc12)NN1C(=O)CSC1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C20H15ClN2O5S/c21-13-7-5-12(6-8-13)20-23(18(25)11-29-20)22-17(24)10-27-16-9-19(26)28-15-4-2-1-3-14(15)16/h1-9,20H,10-11H2,(H,22,24)
Standard InChI Key: WRMBHBHAQXJYHD-UHFFFAOYSA-N
Associated Targets(non-human)
Human alphaherpesvirus 1 11089 Activities
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 430.87 | Molecular Weight (Monoisotopic): 430.0390 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.79 |
References
| 1. Hassan MZ, Osman H, Ali MA, Ahsan MJ.. (2016) Therapeutic potential of coumarins as antiviral agents., 123 [PMID:27484512] [10.1016/j.ejmech.2016.07.056] |
Source
Source(1):