| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418163
Max Phase: Preclinical
Molecular Formula: C18H13NO2S2
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(CSc3nc4ccccc4s3)cc(=O)c2c1
Standard InChI: InChI=1S/C18H13NO2S2/c1-11-6-7-16-13(8-11)15(20)9-12(21-16)10-22-18-19-14-4-2-3-5-17(14)23-18/h2-9H,10H2,1H3
Standard InChI Key: RBWLMVVGVCAIFY-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
HEp-2 3859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SW480 6023 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa 62764 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: 339.44 | Molecular Weight (Monoisotopic): 339.0388 | AlogP: 5.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.06 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -1.41 |
References
| 1. Huang W, Chen Q, Yang WC, Yang GF.. (2013) Efficient synthesis and antiproliferative activity of novel thioether-substituted flavonoids., 66 [PMID:23792763] [10.1016/j.ejmech.2013.05.037] |
Source
Source(1):