| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4548393
Max Phase: Preclinical
Molecular Formula: C16H13N3O3
Molecular Weight: 295.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-n2cc(-c3ccc(CO)cc3)nn2)cc1
Standard InChI: InChI=1S/C16H13N3O3/c20-10-11-1-3-12(4-2-11)15-9-19(18-17-15)14-7-5-13(6-8-14)16(21)22/h1-9,20H,10H2,(H,21,22)
Standard InChI Key: MIYLIFXDFYTBPF-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: 295.30 | Molecular Weight (Monoisotopic): 295.0957 | AlogP: 2.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.24 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.52 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: -0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.17 |
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):