ID: ALA5289555
Chembl Id: CHEMBL5289555
Max Phase: Preclinical
Molecular Formula: C22H22ClN3O2
Molecular Weight: 360.44
Associated Items:
Canonical SMILES: CN(C)c1ccc2c3c(cccc13)C(=O)N(CCc1cc[n+](C)cc1)C2=O.[Cl-]
Standard InChI: InChI=1S/C22H22N3O2.ClH/c1-23(2)19-8-7-18-20-16(19)5-4-6-17(20)21(26)25(22(18)27)14-11-15-9-12-24(3)13-10-15;/h4-10,12-13H,11,14H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: AAQODDZJZFGRFN-UHFFFAOYSA-M
| 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: 360.44 | Molecular Weight (Monoisotopic): 360.1707 | AlogP: 2.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.46 | CX LogP: -1.13 | CX LogD: -1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -0.74 |
| 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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