| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5077209
Max Phase: Preclinical
Molecular Formula: C19H19FN4O
Molecular Weight: 338.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C)C2C1=Nc1ccc(F)cc1C(=O)N2c1ccccc1
Standard InChI: InChI=1S/C19H19FN4O/c1-22-10-11-23(2)18-17(22)21-16-9-8-13(20)12-15(16)19(25)24(18)14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3
Standard InChI Key: BSMKKJPCDPARLC-UHFFFAOYSA-N
Associated Targets(non-human)
Vero 76 245 Activities
Venezuelan equine encephalitis virus 381 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Eastern equine encephalitis virus 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 338.39 | Molecular Weight (Monoisotopic): 338.1543 | AlogP: 2.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.84 | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.75 |
References
| 1. Ryan MC, Kim E, Cao X, Reichard W, Ogorek TJ, Das P, Jonsson CB, Baudry J, Chung D, Golden JE.. (2022) Piperazinobenzodiazepinones: New Encephalitic Alphavirus Inhibitors via Ring Expansion of 2-Dichloromethylquinazolinones., 13 (4.0): [PMID:35450382] [10.1021/acsmedchemlett.1c00539] |
Source
Source(1):