| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4520594
Max Phase: Preclinical
Molecular Formula: C22H18F3N3O3
Molecular Weight: 429.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1coc2ccc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C22H18F3N3O3/c1-11(2)28(3)20-19(26-16-6-4-12(21(29)30)8-17(16)27-20)15-10-31-18-7-5-13(9-14(15)18)22(23,24)25/h4-11H,1-3H3,(H,29,30)
Standard InChI Key: AFQFKDHVGYDZQD-UHFFFAOYSA-N
Associated Targets(Human)
PAS domain-containing serine/threonine-protein kinase 3504 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: 429.40 | Molecular Weight (Monoisotopic): 429.1300 | AlogP: 5.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.46 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 0.53 | CX LogP: 5.50 | CX LogD: 2.17 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -0.80 |
References
| 1. (2016) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):