| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193733
Max Phase: Preclinical
Molecular Formula: C21H18Cl3N3
Molecular Weight: 418.76
Associated Items:
Representations
Canonical SMILES: Clc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3ccc(Cl)c(Cl)c3)ccc2n1
Standard InChI: InChI=1S/C21H18Cl3N3/c22-16-5-3-13(10-17(16)23)12-4-6-18-15(9-12)20(27-21(24)26-18)25-19-8-11-1-2-14(19)7-11/h3-6,9-11,14,19H,1-2,7-8H2,(H,25,26,27)/t11-,14+,19+/m0/s1
Standard InChI Key: IVGOQWHFCWNXEF-GEDNVKPRSA-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: 418.76 | Molecular Weight (Monoisotopic): 417.0566 | AlogP: 6.86 | #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: 2.34 | CX LogP: 6.80 | CX LogD: 6.80 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -0.75 |
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):