ID: ALA3350761
Chembl Id: CHEMBL3350761
PubChem CID: 88546828
Max Phase: Preclinical
Molecular Formula: C17H17FN2O3
Molecular Weight: 316.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(/C=C/c1cccc(Oc2ccccc2F)c1)N(O)C(N)=O
Standard InChI: InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)9-10-13-5-4-6-14(11-13)23-16-8-3-2-7-15(16)18/h2-12,22H,1H3,(H2,19,21)/b10-9+
Standard InChI Key: ZDEHKTJLWLHQIC-MDZDMXLPSA-N
| 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 |
| 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: 316.33 | Molecular Weight (Monoisotopic): 316.1223 | AlogP: 3.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.79 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.10 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.31 |
| 1. Unpublished dataset, |
Source(1):
