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ID: ALA4848335
Max Phase: Preclinical
Molecular Formula: C13H14N2O3S
Molecular Weight: 278.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccccc1Sc1cc(=O)n(O)c(=O)n1C
Standard InChI: InChI=1S/C13H14N2O3S/c1-3-9-6-4-5-7-10(9)19-12-8-11(16)15(18)13(17)14(12)2/h4-8,18H,3H2,1-2H3
Standard InChI Key: PLHVIPWZMISNDN-UHFFFAOYSA-N
Associated Targets(Human)
HEL 299 144 Activities
HFF 3142 Activities
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Associated Targets(non-human)
Tripartite terminase subunit 3 246 Activities
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Cytomegalovirus 1023 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 278.33 | Molecular Weight (Monoisotopic): 278.0725 | AlogP: 1.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.23 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.50 | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -0.45 |
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] |
| 2. He T, Edwards TC, Xie J, Aihara H, Geraghty RJ, Wang Z.. (2022) 4,5-Dihydroxypyrimidine Methyl Carboxylates, Carboxylic Acids, and Carboxamides as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease., 65 (7.0): [PMID:35377638] [10.1021/acs.jmedchem.2c00203] |
Source
Source(1):