| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276494
Max Phase: Preclinical
Molecular Formula: C21H15ClN2O2S
Molecular Weight: 394.88
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C21H15ClN2O2S/c1-26-18-11-8-14(22)12-16(18)20(25)23-15-9-6-13(7-10-15)21-24-17-4-2-3-5-19(17)27-21/h2-12H,1H3,(H,23,25)
Standard InChI Key: NMNXDWNWYDXZMY-UHFFFAOYSA-N
Associated Targets(Human)
SiHa 2051 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 394.88 | Molecular Weight (Monoisotopic): 394.0543 | AlogP: 5.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.05 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -2.04 |
References
| 1. Ammazzalorso A, Carradori S, Amoroso R, Fernández IF.. (2020) 2-substituted benzothiazoles as antiproliferative agents: Novel insights on structure-activity relationships., 207 [PMID:32898763] [10.1016/j.ejmech.2020.112762] |
Source
Source(1):