ID: ALA5171403
Chembl Id: CHEMBL5171403
PubChem CID: 168269018
Max Phase: Preclinical
Molecular Formula: C19H16FN3O2
Molecular Weight: 337.35
Associated Items:
Canonical SMILES: C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)cc1C#N
Standard InChI: InChI=1S/C19H16FN3O2/c1-3-10-23(13-14-4-6-16(20)7-5-14)18-9-8-17(11-15(18)12-21)22-19(24)25-2/h1,4-9,11H,10,13H2,2H3,(H,22,24)
Standard InChI Key: MGKZEHKKJIEDIF-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: 337.35 | Molecular Weight (Monoisotopic): 337.1227 | AlogP: 3.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.44 | CX Basic pKa: ┄ | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -1.86 |
| 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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