ID: ALA4476504
Chembl Id: CHEMBL4476504
PubChem CID: 82369673
Max Phase: Preclinical
Molecular Formula: C15H11N3O2
Molecular Weight: 265.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C15H11N3O2/c19-15(20)12-6-8-13(9-7-12)18-10-14(16-17-18)11-4-2-1-3-5-11/h1-10H,(H,19,20)
Standard InChI Key: UEJIGEURQXSXJD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 265.27 | Molecular Weight (Monoisotopic): 265.0851 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.52 | CX Basic pKa: ┄ | CX LogP: 3.37 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.53 |
| 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] |
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