ID: ALA5202459
Chembl Id: CHEMBL5202459
PubChem CID: 126661790
Max Phase: Preclinical
Molecular Formula: C19H16F4N2O3
Molecular Weight: 396.34
Associated Items:
Canonical SMILES: C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)c(OC(F)(F)F)c1
Standard InChI: InChI=1S/C19H16F4N2O3/c1-3-10-25(12-13-4-6-14(20)7-5-13)15-8-9-16(24-18(26)27-2)17(11-15)28-19(21,22)23/h1,4-9,11H,10,12H2,2H3,(H,24,26)
Standard InChI Key: CGCRITPQWVPNAD-UHFFFAOYSA-N
| 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: 396.34 | Molecular Weight (Monoisotopic): 396.1097 | AlogP: 4.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.59 | CX Basic pKa: ┄ | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.67 |
| 1. Zhang YM, Xu HY, Hu HN, Tian FY, Chen F, Liu HN, Zhan L, Pi XP, Liu J, Gao ZB, Nan FJ.. (2021) Discovery of HN37 as a Potent and Chemically Stable Antiepileptic Drug Candidate., 64 (9.0): [PMID:33929863] [10.1021/acs.jmedchem.0c02252] |
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