| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716647
Max Phase: Preclinical
Molecular Formula: C18H14N4O2
Molecular Weight: 318.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1
Standard InChI: InChI=1S/C18H14N4O2/c1-24-13-7-5-12(6-8-13)16-10-17(23)22-18(21-16)14(11-20-22)15-4-2-3-9-19-15/h2-11,21H,1H3
Standard InChI Key: FUERVLBQOQMQRF-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha (prime) 1587 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: 318.34 | Molecular Weight (Monoisotopic): 318.1117 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.97 | CX Basic pKa: 3.20 | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.30 |
References
| 1. (2012) Heterocyclic compounds for the inhibition of pask, |
| 2. (2012) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):