| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4095799
Max Phase: Preclinical
Molecular Formula: C17H14BrNO4S
Molecular Weight: 408.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2SCC(=O)Nc3cc4c(cc32)OCO4)cc1Br
Standard InChI: InChI=1S/C17H14BrNO4S/c1-21-13-3-2-9(4-11(13)18)17-10-5-14-15(23-8-22-14)6-12(10)19-16(20)7-24-17/h2-6,17H,7-8H2,1H3,(H,19,20)
Standard InChI Key: YHZVXDSEKUILBC-UHFFFAOYSA-N
Associated Targets(Human)
EC9706 176 Activities
ECa-109 cell line 1254 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: 408.27 | Molecular Weight (Monoisotopic): 406.9827 | AlogP: 3.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.25 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.16 |
References
| 1. Wu L, Yang X, Peng Q, Sun G.. (2017) Synthesis and anti-proliferative activity evaluation of novel benzo[d][1,3] dioxoles-fused 1,4-thiazepines., 127 [PMID:28119200] [10.1016/j.ejmech.2017.01.021] |
Source
Source(1):