ID: ALA5286268
Chembl Id: CHEMBL5286268
Max Phase: Preclinical
Molecular Formula: C14H8Cl2F3NO
Molecular Weight: 334.12
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C14H8Cl2F3NO/c15-11-6-5-10(7-12(11)16)20-13(21)8-1-3-9(4-2-8)14(17,18)19/h1-7H,(H,20,21)
Standard InChI Key: QYZRHVLAGWNDFX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.12 | Molecular Weight (Monoisotopic): 332.9935 | AlogP: 5.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.87 |
| 1. Kanyanta M, Lengwe C, Mambwe D, Francisco KR, Liu LJ, Uli Sun Y, Amarasinghe DK, Caffrey CR, Mubanga Cheuka P.. (2023) Activity of N-phenylbenzamide analogs against the neglected disease pathogen, Schistosoma mansoni., 82 [PMID:36736493] [10.1016/j.bmcl.2023.129164] |
Source(1):
