| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277150
Max Phase: Preclinical
Molecular Formula: C26H24N4O3
Molecular Weight: 440.50
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1
Standard InChI: InChI=1S/C26H24N4O3/c1-17-14-18(2)24-19(15-17)20(16-22(28-24)21-6-3-4-8-27-21)25(31)29-9-11-30(12-10-29)26(32)23-7-5-13-33-23/h3-8,13-16H,9-12H2,1-2H3
Standard InChI Key: KFHVWLLPMJATMF-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled receptor 55 1594 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: 440.50 | Molecular Weight (Monoisotopic): 440.1848 | AlogP: 4.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.06 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -1.49 |
References
| 1. Figuerola-Asencio L, Morales P, Zhao P, Hurst DP, Sayed SS, Colón KL, Gómez-Cañas M, Fernández-Ruiz J, Croatt MP, Reggio PH, Abood ME, Jagerovic N.. (2023) Thienopyrimidine Derivatives as GPR55 Receptor Antagonists: Insight into Structure-Activity Relationship., 14 (1.0): [PMID:36655130] [10.1021/acsmedchemlett.2c00325] |
Source
Source(1):