| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4280513
Max Phase: Preclinical
Molecular Formula: C25H17BrN4O2
Molecular Weight: 485.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1/C=N/N1C(=O)C(C#N)=CC12c1ccccc1Nc1ccccc12
Standard InChI: InChI=1S/C25H17BrN4O2/c1-32-23-11-10-18(26)12-16(23)15-28-30-24(31)17(14-27)13-25(30)19-6-2-4-8-21(19)29-22-9-5-3-7-20(22)25/h2-13,15,29H,1H3/b28-15+
Standard InChI Key: PDINNYHMZDOQAF-RWPZCVJISA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
Associated Targets(non-human)
Serum albumin 1163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Calf thymus DNA 4845 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 485.34 | Molecular Weight (Monoisotopic): 484.0535 | AlogP: 5.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.27 | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.44 |
References
| 1. Gouveia RG, Ribeiro AG, Segundo MÂSP, de Oliveira JF, de Lima MDCA, de Lima Souza TRC, de Almeida SMV, de Moura RO.. (2018) Synthesis, DNA and protein interactions and human topoisomerase inhibition of novel Spiroacridine derivatives., 26 (22): [PMID:30420325] [10.1016/j.bmc.2018.10.038] |
Source
Source(1):