| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3105511
Max Phase: Preclinical
Molecular Formula: C18H18ClIN2OS
Molecular Weight: 345.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(C)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.[I-]
Standard InChI: InChI=1S/C18H17ClN2OS.HI/c1-21(2,3)13-10-8-12(9-11-13)20-18(22)17-16(19)14-6-4-5-7-15(14)23-17;/h4-11H,1-3H3;1H
Standard InChI Key: GFEQISNXSGEDJZ-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
DNA topoisomerase I 7553 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
DNA 1199 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 345.88 | Molecular Weight (Monoisotopic): 345.0823 | AlogP: 5.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.33 | CX Basic pKa: | CX LogP: 0.74 | CX LogD: 0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.58 |
References
| 1. Aleksić M, Bertoša B, Nhili R, Depauw S, Martin-Kleiner I, David-Cordonnier MH, Tomić S, Kralj M, Karminski-Zamola G.. (2014) Anilides and quinolones with nitrogen-bearing substituents from benzothiophene and thienothiophene series: synthesis, photochemical synthesis, cytostatic evaluation, 3D-derived QSAR analysis and DNA-binding properties., 71 [PMID:24334150] [10.1016/j.ejmech.2013.11.010] |
Source
Source(1):