| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5082955
Max Phase: Preclinical
Molecular Formula: C28H24ClN5O4
Molecular Weight: 529.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)cc1
Standard InChI: InChI=1S/C28H24ClN5O4/c1-3-37-26(36)17-12-14-18(15-13-17)31-25(35)23-16(2)30-27(33-24(23)19-8-4-5-9-20(19)29)34-28-32-21-10-6-7-11-22(21)38-28/h4-15,24H,3H2,1-2H3,(H,31,35)(H2,30,32,33,34)
Standard InChI Key: IRXNSBSFWSKZAW-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: 529.98 | Molecular Weight (Monoisotopic): 529.1517 | AlogP: 5.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.61 | CX Basic pKa: 3.73 | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: -1.09 |
References
| 1. (2021) Galactokinase inhibitors, |
Source
Source(1):