| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3681633
Max Phase: Preclinical
Molecular Formula: C19H15ClF3N3O3
Molecular Weight: 425.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)c1ccc(OCc2conc2-c2ccc(Cl)cc2)nc1)C(F)(F)F
Standard InChI: InChI=1S/C19H15ClF3N3O3/c1-11(19(21,22)23)25-18(27)13-4-7-16(24-8-13)28-9-14-10-29-26-17(14)12-2-5-15(20)6-3-12/h2-8,10-11H,9H2,1H3,(H,25,27)/t11-/m0/s1
Standard InChI Key: PIAFQDBMNFVESW-NSHDSACASA-N
Associated Targets(Human)
GABA receptor alpha-5 subunit 699 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: 425.79 | Molecular Weight (Monoisotopic): 425.0754 | AlogP: 4.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.44 |
References
| 1. (2014) Isoxazolo-pyridine derivatives, |
Source
Source(1):