ID: ALA4468972
Chembl Id: CHEMBL4468972
PubChem CID: 155533403
Max Phase: Preclinical
Molecular Formula: C15H12N4O2
Molecular Weight: 280.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)nn1
Standard InChI: InChI=1S/C15H12N4O2/c16-13-4-2-1-3-12(13)14-9-19(18-17-14)11-7-5-10(6-8-11)15(20)21/h1-9H,16H2,(H,20,21)
Standard InChI Key: VRVYIDCVTDVQSO-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: 280.29 | Molecular Weight (Monoisotopic): 280.0960 | AlogP: 2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.03 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.52 | CX Basic pKa: 2.76 | CX LogP: 2.40 | CX LogD: -0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.29 |
| 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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