| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090755
Max Phase: Preclinical
Molecular Formula: C25H22ClN9O2S
Molecular Weight: 548.03
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)NC(=N)SC(=N)c2ccccc2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
Standard InChI: InChI=1S/C25H22ClN9O2S/c1-13-18(22(36)32-23(28)38-21(27)14-8-4-3-5-9-14)20(19-15(26)12-35(2)34-19)31-24(29-13)33-25-30-16-10-6-7-11-17(16)37-25/h3-12,20,27H,1-2H3,(H2,28,32,36)(H2,29,30,31,33)
Standard InChI Key: GQKNXNJWQAGRAC-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: 548.03 | Molecular Weight (Monoisotopic): 547.1306 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 157.07 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 5.68 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: -0.92 |
References
| 1. (2019) Galactokinase inhibitors for the treatment and prevention of associated diseases and disorders, |
Source
Source(1):