| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4467805
Max Phase: Preclinical
Molecular Formula: C30H35N5O5S
Molecular Weight: 577.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1ccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cc1C2=O
Standard InChI: InChI=1S/C30H35N5O5S/c1-34(2)16-14-31-24-12-13-25(32-15-17-35(3)4)27-26(24)28(36)22-11-6-19(18-23(22)29(27)37)30(38)33-20-7-9-21(10-8-20)41(5,39)40/h6-13,18,31-32H,14-17H2,1-5H3,(H,33,38)
Standard InChI Key: ZOWYIAURXHSNOB-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: Unknown | 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: 577.71 | Molecular Weight (Monoisotopic): 577.2359 | AlogP: 3.06 | #Rotatable Bonds: 11 |
| Polar Surface Area: 127.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 7.80 | CX LogP: 3.13 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -0.95 |
References
| 1. Hu W, Huang XS, Wu JF, Yang L, Zheng YT, Shen YM, Li ZY, Li X.. (2018) Discovery of Novel Topoisomerase II Inhibitors by Medicinal Chemistry Approaches., 61 (20): [PMID:29870668] [10.1021/acs.jmedchem.7b01202] |
Source
Source(1):