| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5082888
Max Phase: Preclinical
Molecular Formula: C27H24ClN5O3
Molecular Weight: 501.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2cccc(CCO)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
Standard InChI: InChI=1S/C27H24ClN5O3/c1-16-23(25(35)30-18-8-6-7-17(15-18)13-14-34)24(19-9-2-3-10-20(19)28)32-26(29-16)33-27-31-21-11-4-5-12-22(21)36-27/h2-12,15,24,34H,13-14H2,1H3,(H,30,35)(H2,29,31,32,33)
Standard InChI Key: ABVPRLNKELUNHS-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: 501.97 | Molecular Weight (Monoisotopic): 501.1568 | AlogP: 5.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.61 | CX Basic pKa: 4.00 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -0.94 |
References
| 1. (2021) Galactokinase inhibitors, |
Source
Source(1):