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ID: ALA1565854
Max Phase: Preclinical
Molecular Formula: C13H11FN2O
Molecular Weight: 230.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NNC(=O)c1ccc(-c2ccccc2F)cc1
Standard InChI: InChI=1S/C13H11FN2O/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(17)16-15/h1-8H,15H2,(H,16,17)
Standard InChI Key: JECYSDNNXSKYNP-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 230.24 | Molecular Weight (Monoisotopic): 230.0855 | AlogP: 2.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.47 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
