| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1997289
Max Phase: Preclinical
Molecular Formula: C15H11F2NO2S
Molecular Weight: 307.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)(c1ccc(F)c(F)c1)c1nc(-c2ccoc2)cs1
Standard InChI: InChI=1S/C15H11F2NO2S/c1-15(19,10-2-3-11(16)12(17)6-10)14-18-13(8-21-14)9-4-5-20-7-9/h2-8,19H,1H3
Standard InChI Key: BXVGFDPDNBGEQF-UHFFFAOYSA-N
Associated Targets(Human)
78 kDa glucose-regulated protein 3319 Activities
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosyl-DNA phosphodiesterase 1 345557 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: 307.32 | Molecular Weight (Monoisotopic): 307.0479 | AlogP: 3.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 0.57 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):