| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094124
Max Phase: Preclinical
Molecular Formula: C24H16BrN3O2S
Molecular Weight: 490.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)c1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C24H16BrN3O2S/c25-17-10-13-21-26-22(20-7-4-14-31-20)23(28(21)15-17)27-24(29)16-8-11-19(12-9-16)30-18-5-2-1-3-6-18/h1-15H,(H,27,29)
Standard InChI Key: HPRONPODCDBSJS-UHFFFAOYSA-N
Associated Targets(Human)
Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta 32 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: 490.38 | Molecular Weight (Monoisotopic): 489.0147 | AlogP: 6.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.20 | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -1.90 |
References
| 1. Rostrup F, Falk-Petersen CB, Harpso E K, Buchleithner S, Conforti I, Jung S, Gloriam DE, Schirmeister T, Wellendorph P, Fro Lund B.. (2021) Structural Determinants for the Mode of Action of Imidazopyridine DS2 at δ-Containing γ-Aminobutyric Acid Type A Receptors., 64 (8.0): [PMID:33847501] [10.1021/acs.jmedchem.0c02163] |
Source
Source(1):