ID: ALA5284600
Chembl Id: CHEMBL5284600
Max Phase: Preclinical
Molecular Formula: C20H17N3O2
Molecular Weight: 331.37
Associated Items:
Canonical SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCNCc1ccccn1
Standard InChI: InChI=1S/C20H17N3O2/c24-19-16-8-3-5-14-6-4-9-17(18(14)16)20(25)23(19)12-11-21-13-15-7-1-2-10-22-15/h1-10,21H,11-13H2
Standard InChI Key: NSPBQOTUHSFJQH-UHFFFAOYSA-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: | 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: 331.37 | Molecular Weight (Monoisotopic): 331.1321 | AlogP: 2.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.91 | CX LogP: 2.13 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.38 |
| 1. Tomczyk MD, Walczak KZ.. (2018) l,8-Naphthalimide based DNA intercalators and anticancer agents. A systematic review from 2007 to 2017., 159 [PMID:30312931] [10.1016/j.ejmech.2018.09.055] |
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