| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4516487
Max Phase: Preclinical
Molecular Formula: C17H12N8O
Molecular Weight: 344.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(Cc3ccccn3)nn12
Standard InChI: InChI=1S/C17H12N8O/c26-16-9-13(10-4-5-12-14(7-10)22-24-21-12)19-17-20-15(23-25(16)17)8-11-3-1-2-6-18-11/h1-7,9H,8H2,(H,19,20,23)(H,21,22,24)
Standard InChI Key: OYCRBDOOIQXMFT-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: 344.34 | Molecular Weight (Monoisotopic): 344.1134 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 4.01 | CX LogP: 2.21 | CX LogD: 2.18 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.68 |
References
| 1. (2015) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):