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ID: ALA3214498
Max Phase: Preclinical
Molecular Formula: C13H14FN3O2
Molecular Weight: 263.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNC(=O)CC(=O)N/N=C/c1ccccc1F
Standard InChI: InChI=1S/C13H14FN3O2/c1-2-7-15-12(18)8-13(19)17-16-9-10-5-3-4-6-11(10)14/h2-6,9H,1,7-8H2,(H,15,18)(H,17,19)/b16-9+
Standard InChI Key: ZTDZZLGMWJSUTL-CXUHLZMHSA-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: 263.27 | Molecular Weight (Monoisotopic): 263.1070 | AlogP: 0.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 0.85 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
