| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5076512
Max Phase: Preclinical
Molecular Formula: C25H19ClN6O4
Molecular Weight: 502.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2cncc(C(=O)O)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
Standard InChI: InChI=1S/C25H19ClN6O4/c1-13-20(22(33)29-15-10-14(23(34)35)11-27-12-15)21(16-6-2-3-7-17(16)26)31-24(28-13)32-25-30-18-8-4-5-9-19(18)36-25/h2-12,21H,1H3,(H,29,33)(H,34,35)(H2,28,30,31,32)
Standard InChI Key: JTQMHQQHIGQUSQ-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: 502.92 | Molecular Weight (Monoisotopic): 502.1156 | AlogP: 4.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 141.74 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.70 | CX Basic pKa: 5.46 | CX LogP: 2.76 | CX LogD: 0.08 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.14 |
References
| 1. (2021) Galactokinase inhibitors, |
Source
Source(1):