| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA145063
Max Phase: Preclinical
Molecular Formula: C27H27IN6O
Molecular Weight: 578.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1I
Standard InChI: InChI=1S/C27H27IN6O/c1-3-35-25-9-5-17(14-20(25)28)26-29-21-7-4-18(15-23(21)31-26)27-30-22-8-6-19(16-24(22)32-27)34-12-10-33(2)11-13-34/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,31)(H,30,32)
Standard InChI Key: UZLHHXZKHRNPOE-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II beta 959 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 578.46 | Molecular Weight (Monoisotopic): 578.1291 | AlogP: 5.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.25 | CX Basic pKa: 7.86 | CX LogP: 5.68 | CX LogD: 5.06 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.07 |
References
| 1. Harapanhalli RS, McLaughlin LW, Howell RW, Rao DV, Adelstein SJ, Kassis AI.. (1996) [125I/127I]iodoHoechst 33342: synthesis, DNA binding, and biodistribution., 39 (24): [PMID:8941394] [10.1021/jm9602672] |
Source
Source(1):