| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5089592
Max Phase: Preclinical
Molecular Formula: C24H22N6O3
Molecular Weight: 442.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2nc3ccccc3o2)C2(CCCC2)N=C(Nc2nc3ccccc3o2)N1
Standard InChI: InChI=1S/C24H22N6O3/c1-14-19(20(31)28-22-26-15-8-2-4-10-17(15)32-22)24(12-6-7-13-24)30-21(25-14)29-23-27-16-9-3-5-11-18(16)33-23/h2-5,8-11H,6-7,12-13H2,1H3,(H,26,28,31)(H2,25,27,29,30)
Standard InChI Key: ALNMLYBUTBDRRL-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: 442.48 | Molecular Weight (Monoisotopic): 442.1753 | AlogP: 4.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.69 | CX Basic pKa: 4.03 | CX LogP: 3.86 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -0.55 |
References
| 1. (2019) Galactokinase inhibitors for the treatment and prevention of associated diseases and disorders, |
Source
Source(1):