| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3718403
Max Phase: Preclinical
Molecular Formula: C21H21N7O2
Molecular Weight: 403.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nn2c(=O)cc(-c3ccc4c(cnn4CC)c3)[nH]c2c1-c1nc(C)no1
Standard InChI: InChI=1S/C21H21N7O2/c1-4-6-15-19(21-23-12(3)26-30-21)20-24-16(10-18(29)28(20)25-15)13-7-8-17-14(9-13)11-22-27(17)5-2/h7-11,24H,4-6H2,1-3H3
Standard InChI Key: LZLRAPNSYSEVTN-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: 403.45 | Molecular Weight (Monoisotopic): 403.1757 | AlogP: 3.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.90 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.59 | CX Basic pKa: 1.15 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.84 |
References
| 1. (2014) Heterocyclic compounds for the inhibition of pask, |
| 2. (2015) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):