ID: ALA5186710
Chembl Id: CHEMBL5186710
PubChem CID: 168281070
Max Phase: Preclinical
Molecular Formula: C13H11F2N3O3
Molecular Weight: 295.24
Associated Items:
Canonical SMILES: Cc1nc(C(=O)NCc2ccc(F)cc2F)c(O)c(=O)[nH]1
Standard InChI: InChI=1S/C13H11F2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)4-9(7)15/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)
Standard InChI Key: WWSQELKAMVYUMG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 295.24 | Molecular Weight (Monoisotopic): 295.0768 | AlogP: 0.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.94 | CX Basic pKa: ┄ | CX LogP: 0.30 | CX LogD: -0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.68 |
| 1. 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] |
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