| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715030
Max Phase: Preclinical
Molecular Formula: C19H15N5O3
Molecular Weight: 361.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1noc2cc(-c3cc(=O)n4ncc(-c5ncc(C)o5)c4[nH]3)ccc12
Standard InChI: InChI=1S/C19H15N5O3/c1-3-14-12-5-4-11(6-16(12)27-23-14)15-7-17(25)24-18(22-15)13(9-21-24)19-20-8-10(2)26-19/h4-9,22H,3H2,1-2H3
Standard InChI Key: NSIQNNYJCATBQL-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: 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: 361.36 | Molecular Weight (Monoisotopic): 361.1175 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 0.80 | CX LogP: 1.79 | CX LogD: 1.78 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.58 |
References
| 1. (2014) Heterocyclic compounds for the inhibition of pask, |
| 2. (2015) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):