| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717687
Max Phase: Preclinical
Molecular Formula: C21H17N3O2
Molecular Weight: 343.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn2c(=O)cc(-c3ccc4c(c3)CCO4)[nH]c2c1-c1ccccc1
Standard InChI: InChI=1S/C21H17N3O2/c1-13-20(14-5-3-2-4-6-14)21-22-17(12-19(25)24(21)23-13)15-7-8-18-16(11-15)9-10-26-18/h2-8,11-12,22H,9-10H2,1H3
Standard InChI Key: LXZIBSHGPUWUDL-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: 343.39 | Molecular Weight (Monoisotopic): 343.1321 | AlogP: 3.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.20 | CX Basic pKa: 1.25 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.95 |
References
| 1. (2012) Heterocyclic compounds for the inhibition of pask, |
| 2. (2012) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):