| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4569451
Max Phase: Preclinical
Molecular Formula: C14H10N4O2
Molecular Weight: 266.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
Standard InChI: InChI=1S/C14H10N4O2/c19-14(20)11-5-3-10(4-6-11)13-9-18(17-16-13)12-2-1-7-15-8-12/h1-9H,(H,19,20)
Standard InChI Key: CALAFEGXXZJBTB-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: 266.26 | Molecular Weight (Monoisotopic): 266.0804 | AlogP: 2.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.90 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 4.84 | CX LogP: 1.25 | CX LogD: -0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -1.63 |
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] |
| 2. Kirsch P,Stein SC,Berwanger A,Rinkes J,Jakob V,Schulz TF,Empting M. (2020) Hit-to-lead optimization of a latency-associated nuclear antigen inhibitor against Kaposi's sarcoma-associated herpesvirus infections., 202 [PMID:32634628] [10.1016/j.ejmech.2020.112525] |
Source
Source(1):