| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4518943
Max Phase: Preclinical
Molecular Formula: C23H18F3N3O3
Molecular Weight: 441.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1coc2ccc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C23H18F3N3O3/c1-12-3-2-8-29(12)21-20(27-17-6-4-13(22(30)31)9-18(17)28-21)16-11-32-19-7-5-14(10-15(16)19)23(24,25)26/h4-7,9-12H,2-3,8H2,1H3,(H,30,31)/t12-/m0/s1
Standard InChI Key: KSFFFRDCFNLHDM-LBPRGKRZSA-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: 441.41 | Molecular Weight (Monoisotopic): 441.1300 | AlogP: 5.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.46 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 0.51 | CX LogP: 5.55 | CX LogD: 2.22 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.71 |
References
| 1. (2016) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):