| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4515610
Max Phase: Preclinical
Molecular Formula: C22H24N4O2
Molecular Weight: 376.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-n2cc(-c3ccccc3NCC3CCCCC3)nn2)cc1
Standard InChI: InChI=1S/C22H24N4O2/c27-22(28)17-10-12-18(13-11-17)26-15-21(24-25-26)19-8-4-5-9-20(19)23-14-16-6-2-1-3-7-16/h4-5,8-13,15-16,23H,1-3,6-7,14H2,(H,27,28)
Standard InChI Key: MQNFIGVNDOOJHS-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: 376.46 | Molecular Weight (Monoisotopic): 376.1899 | AlogP: 4.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.04 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.58 | CX Basic pKa: 3.63 | CX LogP: 4.67 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.19 |
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):