| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461130
Max Phase: Preclinical
Molecular Formula: C22H22FN3O3
Molecular Weight: 395.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCC(O)CC1
Standard InChI: InChI=1S/C22H22FN3O3/c1-26(16-7-9-17(27)10-8-16)21-20(13-2-5-15(23)6-3-13)24-18-11-4-14(22(28)29)12-19(18)25-21/h2-6,11-12,16-17,27H,7-10H2,1H3,(H,28,29)/t16?,17-
Standard InChI Key: YCEITLNFWAAWHC-FITNRVMRSA-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: 395.43 | Molecular Weight (Monoisotopic): 395.1645 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.55 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.63 | CX Basic pKa: 1.07 | CX LogP: 4.25 | CX LogD: 0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -0.94 |
References
| 1. (2016) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):