| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586760
Max Phase: Preclinical
Molecular Formula: C19H19BrN4O3S2
Molecular Weight: 495.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(NC(=O)C2CC(=O)N(/N=C(\C)c3ccc(Br)s3)C(=N)S2)c1
Standard InChI: InChI=1S/C19H19BrN4O3S2/c1-3-27-13-6-4-5-12(9-13)22-18(26)15-10-17(25)24(19(21)29-15)23-11(2)14-7-8-16(20)28-14/h4-9,15,21H,3,10H2,1-2H3,(H,22,26)/b21-19?,23-11+
Standard InChI Key: OEWUZNUANBLQKB-VYTDOVKOSA-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: 495.42 | Molecular Weight (Monoisotopic): 494.0082 | AlogP: 4.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.53 | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.67 |
References
| 1. (2013) Galactokinase inhibitors, |
Source
Source(1):