| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2143931
Max Phase: Preclinical
Molecular Formula: C18H13F2NO4
Molecular Weight: 345.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(OC(F)F)cc1
Standard InChI: InChI=1S/C18H13F2NO4/c19-18(20)25-12-7-5-11(6-8-12)17(23)24-10-16(22)14-9-21-15-4-2-1-3-13(14)15/h1-9,18,21H,10H2
Standard InChI Key: NXBCDKZRRHZVBQ-UHFFFAOYSA-N
Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 498 Activities
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: 345.30 | Molecular Weight (Monoisotopic): 345.0813 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.87 | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):