| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4455889
Max Phase: Preclinical
Molecular Formula: C25H20F3N5O2
Molecular Weight: 479.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
Standard InChI: InChI=1S/C25H20F3N5O2/c26-25(27,28)18-7-4-10-29-22(18)32-11-13-33(14-12-32)23-21(16-5-2-1-3-6-16)30-19-9-8-17(24(34)35)15-20(19)31-23/h1-10,15H,11-14H2,(H,34,35)
Standard InChI Key: JGEZDSXGEXKMGW-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: 479.46 | Molecular Weight (Monoisotopic): 479.1569 | AlogP: 4.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.45 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 5.48 | CX LogP: 3.98 | CX LogD: 3.07 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.06 |
References
| 1. (2015) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):