| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715861
Max Phase: Preclinical
Molecular Formula: C18H13N5O3
Molecular Weight: 347.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1noc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc12
Standard InChI: InChI=1S/C18H13N5O3/c1-2-13-11-4-3-10(7-15(11)26-22-13)14-8-16(24)23-17(21-14)12(9-20-23)18-19-5-6-25-18/h3-9,21H,2H2,1H3
Standard InChI Key: XPLGHUMUWMJNMF-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: 347.33 | Molecular Weight (Monoisotopic): 347.1018 | AlogP: 3.05 | #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: 10.64 | CX Basic pKa: 0.33 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.28 |
References
| 1. (2014) Heterocyclic compounds for the inhibition of pask, |
| 2. (2015) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):