| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2030482
Max Phase: Preclinical
Molecular Formula: C12H13ClN2O2
Molecular Weight: 252.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNC(=O)c1c[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C12H13ClN2O2/c1-17-5-4-14-12(16)10-7-15-11-3-2-8(13)6-9(10)11/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)
Standard InChI Key: XXQMABUENPWBEF-UHFFFAOYSA-N
Associated Targets(Human)
Liver glycogen phosphorylase 1040 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 252.70 | Molecular Weight (Monoisotopic): 252.0666 | AlogP: 2.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.52 |
References
| 1. Krimm I, Lancelin JM, Praly JP.. (2012) Binding evaluation of fragment-based scaffolds for probing allosteric enzymes., 55 (3): [PMID:22229710] [10.1021/jm201439b] |
Source
Source(1):