| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4866913
Max Phase: Preclinical
Molecular Formula: C12H12N2O4S
Molecular Weight: 280.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(Sc2cc(=O)n(O)c(=O)n2C)c1
Standard InChI: InChI=1S/C12H12N2O4S/c1-13-11(7-10(15)14(17)12(13)16)19-9-5-3-4-8(6-9)18-2/h3-7,17H,1-2H3
Standard InChI Key: YPUJHVJXBOSJSG-UHFFFAOYSA-N
Associated Targets(Human)
HEL 299 144 Activities
Associated Targets(non-human)
Tripartite terminase subunit 3 246 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: 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: 280.31 | Molecular Weight (Monoisotopic): 280.0518 | AlogP: 0.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.46 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.50 | CX Basic pKa: | CX LogP: 1.62 | CX LogD: -0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -0.54 |
References
| 1. Wang L, Edwards TC, Sahani RL, Xie J, Aihara H, Geraghty RJ, Wang Z.. (2021) Metal binding 6-arylthio-3-hydroxypyrimidine-2,4-diones inhibited human cytomegalovirus by targeting the pUL89 endonuclease of the terminase complex., 222 [PMID:34147908] [10.1016/j.ejmech.2021.113640] |
Source
Source(1):