| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787042
Max Phase: Preclinical
Molecular Formula: C25H25N3O2
Molecular Weight: 399.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccc4ccoc4c3)ccc2n1
Standard InChI: InChI=1S/C25H25N3O2/c1-4-28(5-2)24-14-17(3)21-16-20(9-10-22(21)27-24)26-25(29)11-7-18-6-8-19-12-13-30-23(19)15-18/h6-16H,4-5H2,1-3H3,(H,26,29)/b11-7+
Standard InChI Key: XJTKERMUPIMOCY-YRNVUSSQSA-N
Associated Targets(Human)
TP53BP1 Tbio Tumor suppressor p53-binding protein 1 (103 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: 399.49 | Molecular Weight (Monoisotopic): 399.1947 | AlogP: 5.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.58 | CX LogP: 5.82 | CX LogD: 5.76 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -0.79 |
References
| 1. Sun Y,Lu H,Fang X,Xiao S,Yang F,Chen Y,Wang H,Li X,Lu J,Lin H,Luo C,Zhao K,Chen S. (2021) Discovery of a novel 53BP1 inhibitor through AlphaScreen-based high-throughput screening., 34 [PMID:33571875] [10.1016/j.bmc.2021.116054] |
Source
Source(1):