| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581000
Max Phase: Preclinical
Molecular Formula: C9H8BrN3
Molecular Weight: 238.09
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1-n1cnc(Br)c1
Standard InChI: InChI=1S/C9H8BrN3/c10-9-5-13(6-12-9)8-4-2-1-3-7(8)11/h1-6H,11H2
Standard InChI Key: GOWXBAHETVHXOP-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: 238.09 | Molecular Weight (Monoisotopic): 236.9902 | AlogP: 2.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.77 | Np Likeness Score: -0.96 |
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):