ID: ALA5273858
Chembl Id: CHEMBL5273858
Max Phase: Preclinical
Molecular Formula: C11H7ClFN3O
Molecular Weight: 251.65
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)nn1)c1cccc(F)c1
Standard InChI: InChI=1S/C11H7ClFN3O/c12-9-4-5-10(16-15-9)14-11(17)7-2-1-3-8(13)6-7/h1-6H,(H,14,16,17)
Standard InChI Key: GCOKUJMSFKRTNU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 251.65 | Molecular Weight (Monoisotopic): 251.0262 | AlogP: 2.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.89 | Np Likeness Score: -2.49 |
| 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] |
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