| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753650
Max Phase: Preclinical
Molecular Formula: C23H20N4O
Molecular Weight: 368.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc2cc(NC(=O)/C=C/c3cccc4cccnc34)ccc2n1
Standard InChI: InChI=1S/C23H20N4O/c1-27(2)21-12-8-18-15-19(10-11-20(18)26-21)25-22(28)13-9-17-6-3-5-16-7-4-14-24-23(16)17/h3-15H,1-2H3,(H,25,28)/b13-9+
Standard InChI Key: XHDDZEFONBUSFW-UKTHLTGXSA-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: 368.44 | Molecular Weight (Monoisotopic): 368.1637 | AlogP: 4.50 | #Rotatable Bonds: 4 |
| 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: 5.82 | CX LogP: 4.59 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.40 |
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):