| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5081596
Max Phase: Preclinical
Molecular Formula: C26H21ClN6O4
Molecular Weight: 516.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cncc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1
Standard InChI: InChI=1S/C26H21ClN6O4/c1-14-21(23(34)30-16-11-15(12-28-13-16)24(35)36-2)22(17-7-3-4-8-18(17)27)32-25(29-14)33-26-31-19-9-5-6-10-20(19)37-26/h3-13,22H,1-2H3,(H,30,34)(H2,29,31,32,33)
Standard InChI Key: SQNMMBITUZVTCB-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: 516.95 | Molecular Weight (Monoisotopic): 516.1313 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.74 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.61 | CX Basic pKa: 3.61 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -1.19 |
References
| 1. (2021) Galactokinase inhibitors, |
Source
Source(1):