| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3718189
Max Phase: Preclinical
Molecular Formula: C18H16ClN5O3
Molecular Weight: 385.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nn2c(=O)cc(-c3ccc(Cl)c(OC)c3)[nH]c2c1-c1nc(C)no1
Standard InChI: InChI=1S/C18H16ClN5O3/c1-4-12-16(18-20-9(2)23-27-18)17-21-13(8-15(25)24(17)22-12)10-5-6-11(19)14(7-10)26-3/h5-8,21H,4H2,1-3H3
Standard InChI Key: JDGOTTWGDXSELY-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: 385.81 | Molecular Weight (Monoisotopic): 385.0942 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.59 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.67 |
References
| 1. (2014) Heterocyclic compounds for the inhibition of pask, |
| 2. (2015) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):