ID: ALA4436463
Chembl Id: CHEMBL4436463
PubChem CID: 155511972
Max Phase: Preclinical
Molecular Formula: C14H15N3O3
Molecular Weight: 273.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1ccc(-n2cc(C3(O)CCCC3)nn2)cc1
Standard InChI: InChI=1S/C14H15N3O3/c18-13(19)10-3-5-11(6-4-10)17-9-12(15-16-17)14(20)7-1-2-8-14/h3-6,9,20H,1-2,7-8H2,(H,18,19)
Standard InChI Key: BQYVYOXOURDCJA-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: 273.29 | Molecular Weight (Monoisotopic): 273.1113 | AlogP: 1.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.24 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.51 | CX Basic pKa: ┄ | CX LogP: 2.23 | CX LogD: -0.57 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: -0.89 |
| 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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