| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094940
Max Phase: Preclinical
Molecular Formula: C26H23ClF4N8O2
Molecular Weight: 590.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)NCc2cnn(CC(F)(F)F)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)c(N)c3o2)N1
Standard InChI: InChI=1S/C26H23ClF4N8O2/c1-12-3-4-15(16(27)7-12)21-19(23(40)33-8-14-9-34-39(10-14)11-26(29,30)31)13(2)35-24(37-21)38-25-36-18-6-5-17(28)20(32)22(18)41-25/h3-7,9-10,21H,8,11,32H2,1-2H3,(H,33,40)(H2,35,36,37,38)
Standard InChI Key: SKEVXQAGQICIKO-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: 590.97 | Molecular Weight (Monoisotopic): 590.1569 | AlogP: 4.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.39 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 5.04 | CX LogP: 3.86 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.18 | Np Likeness Score: -1.49 |
References
| 1. (2021) Galactokinase inhibitors, |
Source
Source(1):