| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4873758
Max Phase: Preclinical
Molecular Formula: C23H18N2O3S
Molecular Weight: 402.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C23H18N2O3S/c26-23(19-11-10-17-6-4-5-7-18(17)16-19)24-20-12-14-22(15-13-20)29(27,28)25-21-8-2-1-3-9-21/h1-16,25H,(H,24,26)
Standard InChI Key: JKGBGHHHADBGHV-UHFFFAOYSA-N
Associated Targets(Human)
GPR27 Tbio Probable G-protein coupled receptor 27 (65 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: 402.48 | Molecular Weight (Monoisotopic): 402.1038 | AlogP: 4.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.45 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.42 |
References
| 1. Pillaiyar T, Rosato F, Wozniak M, Blavier J, Charles M, Laschet C, Kronenberger T, Müller CE, Hanson J.. (2021) Structure-activity relationships of agonists for the orphan G protein-coupled receptor GPR27., 225 [PMID:34454125] [10.1016/j.ejmech.2021.113777] |
Source
Source(1):