| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525319
Max Phase: Preclinical
Molecular Formula: C12H11N3O2
Molecular Weight: 229.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-n2cc(C3CC3)nn2)cc1
Standard InChI: InChI=1S/C12H11N3O2/c16-12(17)9-3-5-10(6-4-9)15-7-11(13-14-15)8-1-2-8/h3-8H,1-2H2,(H,16,17)
Standard InChI Key: HQISMWGSCAGFHS-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: 229.24 | Molecular Weight (Monoisotopic): 229.0851 | AlogP: 1.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.52 | CX Basic pKa: 0.17 | CX LogP: 2.25 | CX LogD: -0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: -1.55 |
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):