| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715144
Max Phase: Preclinical
Molecular Formula: C22H21N3O3
Molecular Weight: 375.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(=O)n3nc(C)c(Cc4ccccc4)c3[nH]2)cc1OC
Standard InChI: InChI=1S/C22H21N3O3/c1-14-17(11-15-7-5-4-6-8-15)22-23-18(13-21(26)25(22)24-14)16-9-10-19(27-2)20(12-16)28-3/h4-10,12-13,23H,11H2,1-3H3
Standard InChI Key: DOCDSGGMTJNRDX-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: 375.43 | Molecular Weight (Monoisotopic): 375.1583 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 0.32 | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -0.77 |
References
| 1. (2012) Heterocyclic compounds for the inhibition of pask, |
| 2. (2012) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):