| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4571069
Max Phase: Preclinical
Molecular Formula: C20H18N6O2
Molecular Weight: 374.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1ncc2cc(-c3cc(=O)n4nc(C)c(-c5ncc(C)o5)c4[nH]3)ccc21
Standard InChI: InChI=1S/C20H18N6O2/c1-4-25-16-6-5-13(7-14(16)10-22-25)15-8-17(27)26-19(23-15)18(12(3)24-26)20-21-9-11(2)28-20/h5-10,23H,4H2,1-3H3
Standard InChI Key: XHCSUMMHRLWCPT-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: 374.40 | Molecular Weight (Monoisotopic): 374.1491 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.70 | CX Basic pKa: 1.28 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.69 |
References
| 1. (2015) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):