ID: ALA5188018
Chembl Id: CHEMBL5188018
PubChem CID: 168279344
Max Phase: Preclinical
Molecular Formula: C18H13Cl2N3O3
Molecular Weight: 390.23
Associated Items:
Canonical SMILES: O=C(NCc1ccc(Cl)c(Cl)c1)c1nc(-c2ccccc2)[nH]c(=O)c1O
Standard InChI: InChI=1S/C18H13Cl2N3O3/c19-12-7-6-10(8-13(12)20)9-21-17(25)14-15(24)18(26)23-16(22-14)11-4-2-1-3-5-11/h1-8,24H,9H2,(H,21,25)(H,22,23,26)
Standard InChI Key: DMEOUMIDYFXVLA-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: 390.23 | Molecular Weight (Monoisotopic): 389.0334 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| 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: 6.95 | CX Basic pKa: ┄ | CX LogP: 3.08 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.17 |
| 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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