| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5080851
Max Phase: Preclinical
Molecular Formula: C25H19Br2N5O2
Molecular Weight: 581.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2ccccc2Br)C(c2ccccc2Br)N=C(Nc2nc3ccccc3o2)N1
Standard InChI: InChI=1S/C25H19Br2N5O2/c1-14-21(23(33)29-18-11-5-4-10-17(18)27)22(15-8-2-3-9-16(15)26)31-24(28-14)32-25-30-19-12-6-7-13-20(19)34-25/h2-13,22H,1H3,(H,29,33)(H2,28,30,31,32)
Standard InChI Key: MSUUMZBAOOUHDX-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: 581.27 | Molecular Weight (Monoisotopic): 578.9905 | AlogP: 6.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.61 | CX Basic pKa: 3.90 | CX LogP: 5.87 | CX LogD: 5.87 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -1.07 |
References
| 1. (2019) Galactokinase inhibitors for the treatment and prevention of associated diseases and disorders, |
Source
Source(1):