| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798544
Max Phase: Preclinical
Molecular Formula: C22H24N4O
Molecular Weight: 360.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccccn3)ccc2n1
Standard InChI: InChI=1S/C22H24N4O/c1-4-26(5-2)21-14-16(3)19-15-18(9-11-20(19)25-21)24-22(27)12-10-17-8-6-7-13-23-17/h6-15H,4-5H2,1-3H3,(H,24,27)/b12-10+
Standard InChI Key: VGOBORHJXSMGPS-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: 360.46 | Molecular Weight (Monoisotopic): 360.1950 | AlogP: 4.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.58 | CX LogP: 4.67 | CX LogD: 4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.69 |
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):