ID: ALA5283247
Chembl Id: CHEMBL5283247
Max Phase: Preclinical
Molecular Formula: C16H14N2O
Molecular Weight: 250.30
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1C
Standard InChI: InChI=1S/C16H14N2O/c1-11-3-8-15(9-12(11)2)18-16(19)14-6-4-13(10-17)5-7-14/h3-9H,1-2H3,(H,18,19)
Standard InChI Key: QOQYGKDGEGRRMS-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: 250.30 | Molecular Weight (Monoisotopic): 250.1106 | AlogP: 3.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -1.97 |
| 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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