| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2046986
Max Phase: Preclinical
Molecular Formula: C20H13ClF3N3O4S
Molecular Weight: 483.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Nc2ccc(SC(F)(F)F)cc2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1O
Standard InChI: InChI=1S/C20H13ClF3N3O4S/c21-16-9-12(26-19(29)15-10-13(27(30)31)4-8-18(15)28)3-7-17(16)25-11-1-5-14(6-2-11)32-20(22,23)24/h1-10,25,28H,(H,26,29)
Standard InChI Key: DUYAYHZGZDKOEM-UHFFFAOYSA-N
Associated Targets(non-human)
Acanthocheilonema viteae 418 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: 483.86 | Molecular Weight (Monoisotopic): 483.0267 | AlogP: 6.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.50 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.58 | CX Basic pKa: | CX LogP: 6.71 | CX LogD: 5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -1.80 |
References
| 1. Natesan S, Wang T, Lukacova V, Bartus V, Khandelwal A, Subramaniam R, Balaz S.. (2012) Cellular quantitative structure-activity relationship (Cell-QSAR): conceptual dissection of receptor binding and intracellular disposition in antifilarial activities of Selwood antimycins., 55 (8): [PMID:22468611] [10.1021/jm201371y] |
Source
Source(1):