| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580651
Max Phase: Preclinical
Molecular Formula: C20H12F3N3O4
Molecular Weight: 415.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1(O)C(=O)c2ccccc2C1=O)c1cnn(-c2ccccc2)c1C(F)(F)F
Standard InChI: InChI=1S/C20H12F3N3O4/c21-20(22,23)15-14(10-24-26(15)11-6-2-1-3-7-11)18(29)25-19(30)16(27)12-8-4-5-9-13(12)17(19)28/h1-10,30H,(H,25,29)
Standard InChI Key: KBBLGLMUYPLJRH-UHFFFAOYSA-N
Associated Targets(Human)
Galactokinase 959 Activities
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: 415.33 | Molecular Weight (Monoisotopic): 415.0780 | AlogP: 2.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.68 | CX Basic pKa: 0.11 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.98 |
References
| 1. (2013) Galactokinase inhibitors, |
Source
Source(1):