| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204436
Max Phase: Preclinical
Molecular Formula: C23H22F3N3
Molecular Weight: 397.44
Associated Items:
Representations
Canonical SMILES: Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
Standard InChI: InChI=1S/C23H22F3N3/c1-13-27-20-8-7-16(15-3-2-4-18(11-15)23(24,25)26)12-19(20)22(28-13)29-21-10-14-5-6-17(21)9-14/h2-4,7-8,11-12,14,17,21H,5-6,9-10H2,1H3,(H,27,28,29)/t14-,17+,21+/m0/s1
Standard InChI Key: SMSHXSAQRWRJJB-AVBTWRTFSA-N
Associated Targets(Human)
GABA-B receptor 281 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 397.44 | Molecular Weight (Monoisotopic): 397.1766 | AlogP: 6.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.78 | CX LogP: 6.16 | CX LogD: 6.15 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.04 |
References
| 1. Huszár J, Petró JL, Hadady Z, Bobok AÁ, Sághy K, Halász AS, Hornyánszky G, Román V, Greiner I, Éles J.. (2022) 6-Aryl-quinazolines as novel GABAB receptor positive allosteric modulators., 67 [PMID:35367591] [10.1016/j.bmcl.2022.128714] |
Source
Source(1):