ID: ALA5287595
Chembl Id: CHEMBL5287595
Max Phase: Preclinical
Molecular Formula: C16H14N2O3
Molecular Weight: 282.30
Associated Items:
Canonical SMILES: COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1OC
Standard InChI: InChI=1S/C16H14N2O3/c1-20-14-8-7-13(9-15(14)21-2)18-16(19)12-5-3-11(10-17)4-6-12/h3-9H,1-2H3,(H,18,19)
Standard InChI Key: OSUUXMGHPCMDQZ-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 |
|---|
| Molecular Weight: 282.30 | Molecular Weight (Monoisotopic): 282.1004 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.94 | Np Likeness Score: -1.48 |
| 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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