| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265866
Max Phase: Preclinical
Molecular Formula: C12H7BrFNS
Molecular Weight: 296.16
Associated Items:
Representations
Canonical SMILES: Fc1ccc2[nH]cc(-c3ccsc3Br)c2c1
Standard InChI: InChI=1S/C12H7BrFNS/c13-12-8(3-4-16-12)10-6-15-11-2-1-7(14)5-9(10)11/h1-6,15H
Standard InChI Key: CTHHOBJEMCUYEM-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
[Candida] auris 300 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: | 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: 296.16 | Molecular Weight (Monoisotopic): 294.9467 | AlogP: 4.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 15.79 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.66 | Np Likeness Score: -1.10 |
References
| 1. Winter C, Siepe I, Wise A, Dorali A, Barrett AGM, Witschel M.. (2023) Agrochemical Lessons for Infectious Disease Research: New Resistance Breaking Antifungal Hits against Candida auris., 14 (2.0): [PMID:36793433] [10.1021/acsmedchemlett.2c00497] |
Source
Source(1):