| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757490
Max Phase: Preclinical
Molecular Formula: C22H25N3O2
Molecular Weight: 363.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1cc(C)c2cc(N(C)C(=O)/C=C/c3ccco3)ccc2n1
Standard InChI: InChI=1S/C22H25N3O2/c1-5-25(6-2)21-14-16(3)19-15-17(9-11-20(19)23-21)24(4)22(26)12-10-18-8-7-13-27-18/h7-15H,5-6H2,1-4H3/b12-10+
Standard InChI Key: ZBUHKLKEVAEMGM-ZRDIBKRKSA-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: 363.46 | Molecular Weight (Monoisotopic): 363.1947 | AlogP: 4.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.57 | CX LogP: 4.58 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.49 |
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):