| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588705
Max Phase: Preclinical
Molecular Formula: C12H11N3O4
Molecular Weight: 261.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)OCc1cn(-c2ccc(C(=O)O)cc2)nn1
Standard InChI: InChI=1S/C12H11N3O4/c1-8(16)19-7-10-6-15(14-13-10)11-4-2-9(3-5-11)12(17)18/h2-6H,7H2,1H3,(H,17,18)
Standard InChI Key: JURLDWRIVTUJPV-UHFFFAOYSA-N
Associated Targets(non-human)
ORF 73 309 Activities
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: 261.24 | Molecular Weight (Monoisotopic): 261.0750 | AlogP: 1.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.31 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.51 | CX Basic pKa: | CX LogP: 1.09 | CX LogD: -1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -1.23 |
References
| 1. Kirsch P, Jakob V, Oberhausen K, Stein SC, Cucarro I, Schulz TF, Empting M.. (2019) Fragment-Based Discovery of a Qualified Hit Targeting the Latency-Associated Nuclear Antigen of the Oncogenic Kaposi's Sarcoma-Associated Herpesvirus/Human Herpesvirus 8., 62 (8): [PMID:30888817] [10.1021/acs.jmedchem.8b01827] |
Source
Source(1):