| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4553471
Max Phase: Preclinical
Molecular Formula: C33H41N5O6S
Molecular Weight: 635.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccc2c(c1)C(=O)c1c(NCCCN(C)C)ccc(NCCCN(C)C)c1C2=O
Standard InChI: InChI=1S/C33H41N5O6S/c1-37(2)17-7-15-34-26-13-14-27(35-16-8-18-38(3)4)30-29(26)31(39)23-11-9-21(19-24(23)32(30)40)33(41)36-25-12-10-22(45(6,42)43)20-28(25)44-5/h9-14,19-20,34-35H,7-8,15-18H2,1-6H3,(H,36,41)
Standard InChI Key: SNOQJUJWFXMLFU-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: 635.79 | Molecular Weight (Monoisotopic): 635.2778 | AlogP: 3.85 | #Rotatable Bonds: 14 |
| Polar Surface Area: 137.15 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 8.30 | CX LogP: 3.10 | CX LogD: 1.71 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.18 | Np Likeness Score: -0.90 |
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):