ID: ALA4746871
Chembl Id: CHEMBL4746871
Cas Number: 685884-37-1
PubChem CID: 6299851
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccco3)ccc2n1
Standard InChI: InChI=1S/C21H23N3O2/c1-4-24(5-2)20-13-15(3)18-14-16(8-10-19(18)23-20)22-21(25)11-9-17-7-6-12-26-17/h6-14H,4-5H2,1-3H3,(H,22,25)/b11-9+
Standard InChI Key: DRKXYVLEIYLCPW-PKNBQFBNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 4.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.58 | CX LogP: 4.72 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.62 |
| 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(1):
