| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3314668
Max Phase: Preclinical
Molecular Formula: C19H14F2O3S
Molecular Weight: 360.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2cccc(F)c2)CS(=O)(=O)C/C1=C\c1cccc(F)c1
Standard InChI: InChI=1S/C19H14F2O3S/c20-17-5-1-3-13(9-17)7-15-11-25(23,24)12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7+,16-8+
Standard InChI Key: JUOKHGCMLRGJLZ-BGPOSVGRSA-N
Associated Targets(Human)
NB-4 999 Activities
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: 360.38 | Molecular Weight (Monoisotopic): 360.0632 | AlogP: 3.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.21 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.88 |
References
| 1. Tan KL, Ali A, Du Y, Fu H, Jin HX, Chin TM, Khan M, Go ML.. (2014) Synthesis and evaluation of bisbenzylidenedioxotetrahydrothiopranones as activators of endoplasmic reticulum (ER) stress signaling pathways and apoptotic cell death in acute promyelocytic leukemic cells., 57 (14): [PMID:24960549] [10.1021/jm401352a] |
Source
Source(1):