| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084931
Max Phase: Preclinical
Molecular Formula: C24H19ClN8O3
Molecular Weight: 502.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2noc3ccccc23)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
Standard InChI: InChI=1S/C24H19ClN8O3/c1-12-18(22(34)29-21-13-7-3-5-9-16(13)36-32-21)20(19-14(25)11-33(2)31-19)28-23(26-12)30-24-27-15-8-4-6-10-17(15)35-24/h3-11,20H,1-2H3,(H,29,32,34)(H2,26,27,28,30)
Standard InChI Key: NXSRRNBLWSIULY-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): 502.1269 | AlogP: 4.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 135.40 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.77 | CX Basic pKa: 3.29 | CX LogP: 3.58 | CX LogD: 3.56 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.39 |
References
| 1. (2019) Galactokinase inhibitors for the treatment and prevention of associated diseases and disorders, |
Source
Source(1):